CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-354.943480
Energy at 298.15K	-354.965100
HF Energy	-354.943480
Nuclear repulsion energy	445.102955

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2986	46.21
2	A₁	3069	2910	36.43
3	A₁	3061	2903	182.35
4	A₁	3054	2896	16.43
5	A₁	3044	2887	1.10
6	A₁	3043	2885	1.11
7	A₁	1546	1466	10.43
8	A₁	1539	1459	0.53
9	A₁	1526	1447	0.07
10	A₁	1521	1442	0.00
11	A₁	1516	1438	0.00
12	A₁	1444	1369	3.28
13	A₁	1437	1363	0.15
14	A₁	1390	1319	0.01
15	A₁	1302	1235	0.01
16	A₁	1176	1115	0.76
17	A₁	1100	1043	0.55
18	A₁	1066	1011	0.29
19	A₁	1044	990	0.33
20	A₁	916	868	1.31
21	A₁	499	473	0.04
22	A₁	291	276	0.03
23	A₁	244	231	0.00
24	A₁	62	59	0.00
25	A₂	3144	2981	0.00
26	A₂	3106	2945	0.00
27	A₂	3087	2927	0.00
28	A₂	3071	2912	0.00
29	A₂	1533	1453	0.00
30	A₂	1363	1293	0.00
31	A₂	1346	1276	0.00
32	A₂	1326	1258	0.00
33	A₂	1247	1182	0.00
34	A₂	1058	1004	0.00
35	A₂	920	872	0.00
36	A₂	787	746	0.00
37	A₂	740	702	0.00
38	A₂	248	235	0.00
39	A₂	166	158	0.00
40	A₂	104	99	0.00
41	A₂	69	66	0.00
42	B₁	3144	2982	118.28
43	B₁	3113	2952	169.01
44	B₁	3097	2937	2.00
45	B₁	3077	2918	0.12
46	B₁	3068	2909	0.03
47	B₁	1533	1453	14.83
48	B₁	1360	1289	0.12
49	B₁	1351	1281	0.82
50	B₁	1288	1221	0.00
51	B₁	1222	1159	0.08
52	B₁	994	943	0.59
53	B₁	846	803	1.12
54	B₁	752	713	1.84
55	B₁	739	701	7.79
56	B₁	247	235	0.00
57	B₁	162	154	0.00
58	B₁	121	115	0.00
59	B₁	46	44	0.00
60	B₂	3149	2986	32.29
61	B₂	3069	2910	48.72
62	B₂	3059	2901	0.07
63	B₂	3047	2890	0.03
64	B₂	3042	2885	0.01
65	B₂	1543	1464	0.87
66	B₂	1532	1453	1.00
67	B₂	1521	1442	0.72
68	B₂	1516	1438	0.02
69	B₂	1445	1370	1.95
70	B₂	1438	1364	0.69
71	B₂	1422	1348	0.84
72	B₂	1348	1279	1.66
73	B₂	1255	1190	1.93
74	B₂	1127	1069	6.05
75	B₂	1097	1040	0.05
76	B₂	1090	1034	0.04
77	B₂	1026	973	0.04
78	B₂	918	870	3.20
79	B₂	459	436	0.11
80	B₂	398	377	0.03
81	B₂	160	151	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61085.7 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 57927.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G*

A	B	C
0.31281	0.01157	0.01137

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.277	-0.478
C3	0.000	-1.277	-0.478
C4	0.000	2.553	0.359
C5	0.000	-2.553	0.359
C6	0.000	3.830	-0.477
C7	0.000	-3.830	-0.477
C8	0.000	5.098	0.369
C9	0.000	-5.098	0.369
H10	0.877	0.000	1.020
H11	-0.877	0.000	1.020
H12	0.877	1.277	-1.140
H13	-0.877	1.277	-1.140
H14	-0.877	-1.277	-1.140
H15	0.877	-1.277	-1.140
H16	0.877	2.553	1.021
H17	-0.877	2.553	1.021
H18	-0.877	-2.553	1.021
H19	0.877	-2.553	1.021
H20	-0.877	3.829	-1.137
H21	0.877	3.829	-1.137
H22	0.877	-3.829	-1.137
H23	-0.877	-3.829	-1.137
H24	0.000	5.998	-0.255
H25	-0.883	5.142	1.016
H26	0.883	5.142	1.016
H27	0.000	-5.998	-0.255
H28	0.883	-5.142	1.016
H29	-0.883	-5.142	1.016

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5265	1.5265	2.5526	2.5526	3.9201	3.9201	5.0985	5.0985	1.0987	1.0987	2.1553	2.1553	2.1553	2.1553	2.7797	2.7797	2.7797	2.7797	4.2037	4.2037	4.2037	4.2037	6.0288	5.2586	5.2586	6.0288	5.2586	5.2586
C2	1.5265		2.5530	1.5263	3.9196	2.5535	5.1066	3.9148	6.4310	2.1552	2.1552	1.0987	1.0987	2.7795	2.7795	2.1557	2.1557	4.2052	4.2052	2.7785	2.7785	5.2223	5.2223	4.7263	4.2372	4.2372	7.2775	6.6491	6.6491
C3	1.5265	2.5530		3.9196	1.5263	5.1066	2.5535	6.4310	3.9148	2.1552	2.1552	2.7795	2.7795	1.0987	1.0987	4.2052	4.2052	2.1557	2.1557	5.2223	5.2223	2.7785	2.7785	7.2775	6.6491	6.6491	4.7263	4.2372	4.2372
C4	2.5526	1.5263	3.9196		5.1053	1.5266	6.4372	2.5458	7.6511	2.7789	2.7789	2.1552	2.1552	4.2048	4.2048	1.0988	1.0988	5.2227	5.2227	2.1536	2.1536	6.6134	6.6134	3.4992	2.8136	2.8136	8.5722	7.7730	7.7730
C5	2.5526	3.9196	1.5263	5.1053		6.4372	1.5266	7.6511	2.5458	2.7789	2.7789	4.2048	4.2048	2.1552	2.1552	5.2227	5.2227	1.0988	1.0988	6.6134	6.6134	2.1536	2.1536	8.5722	7.7730	7.7730	3.4992	2.8136	2.8136
C6	3.9201	2.5535	5.1066	1.5266	6.4372		7.6601	1.5246	8.9685	4.2048	4.2048	2.7801	2.7801	5.2237	5.2237	2.1547	2.1547	6.6150	6.6150	1.0978	1.0978	7.7376	7.7376	2.1788	2.1745	2.1745	9.8301	9.1382	9.1382
C7	3.9201	5.1066	2.5535	6.4372	1.5266	7.6601		8.9685	1.5246	4.2048	4.2048	5.2237	5.2237	2.7801	2.7801	6.6150	6.6150	2.1547	2.1547	7.7376	7.7376	1.0978	1.0978	9.8301	9.1382	9.1382	2.1788	2.1745	2.1745
C8	5.0985	3.9148	6.4310	2.5458	7.6511	1.5246	8.9685		10.1969	5.2142	5.2142	4.2016	4.2016	6.6097	6.6097	2.7699	2.7699	7.7293	7.7293	2.1561	2.1561	9.0963	9.0963	1.0943	1.0953	1.0953	11.1135	10.2989	10.2989
C9	5.0985	6.4310	3.9148	7.6511	2.5458	8.9685	1.5246	10.1969		5.2142	5.2142	6.6097	6.6097	4.2016	4.2016	7.7293	7.7293	2.7699	2.7699	9.0963	9.0963	2.1561	2.1561	11.1135	10.2989	10.2989	1.0943	1.0953	1.0953
H10	1.0987	2.1552	2.1552	2.7789	2.7789	4.2048	4.2048	5.2142	5.2142		1.7542	2.5095	3.0618	3.0618	2.5095	2.5532	3.0977	3.0977	2.5532	4.7324	4.3955	4.3955	4.7324	6.1940	5.4350	5.1421	6.1940	5.1421	5.4350
H11	1.0987	2.1552	2.1552	2.7789	2.7789	4.2048	4.2048	5.2142	5.2142	1.7542		3.0618	2.5095	2.5095	3.0618	3.0977	2.5532	2.5532	3.0977	4.3955	4.7324	4.7324	4.3955	6.1940	5.1421	5.4350	6.1940	5.4350	5.1421
H12	2.1553	1.0987	2.7795	2.1552	4.2048	2.7801	5.2237	4.2016	6.6097	2.5095	3.0618		1.7543	3.0979	2.5533	2.5099	3.0622	4.7345	4.3975	3.0971	2.5527	5.1060	5.3988	4.8826	4.7631	4.4259	7.3802	6.7710	6.9961
H13	2.1553	1.0987	2.7795	2.1552	4.2048	2.7801	5.2237	4.2016	6.6097	3.0618	2.5095	1.7543		2.5533	3.0979	3.0622	2.5099	4.3975	4.7345	2.5527	3.0971	5.3988	5.1060	4.8826	4.4259	4.7631	7.3802	6.9961	6.7710
H14	2.1553	2.7795	1.0987	4.2048	2.1552	5.2237	2.7801	6.6097	4.2016	3.0618	2.5095	3.0979	2.5533		1.7543	4.7345	4.3975	2.5099	3.0622	5.1060	5.3988	3.0971	2.5527	7.3802	6.7710	6.9961	4.8826	4.7631	4.4259
H15	2.1553	2.7795	1.0987	4.2048	2.1552	5.2237	2.7801	6.6097	4.2016	2.5095	3.0618	2.5533	3.0979	1.7543		4.3975	4.7345	3.0622	2.5099	5.3988	5.1060	2.5527	3.0971	7.3802	6.9961	6.7710	4.8826	4.4259	4.7631
H16	2.7797	2.1557	4.2052	1.0988	5.2227	2.1547	6.6150	2.7699	7.7293	2.5532	3.0977	2.5099	3.0622	4.7345	4.3975		1.7542	5.3993	5.1064	3.0599	2.5075	6.7377	6.9621	3.7762	3.1306	2.5889	8.6898	7.6953	7.8941
H17	2.7797	2.1557	4.2052	1.0988	5.2227	2.1547	6.6150	2.7699	7.7293	3.0977	2.5532	3.0622	2.5099	4.3975	4.7345	1.7542		5.1064	5.3993	2.5075	3.0599	6.9621	6.7377	3.7762	2.5889	3.1306	8.6898	7.8941	7.6953
H18	2.7797	4.2052	2.1557	5.2227	1.0988	6.6150	2.1547	7.7293	2.7699	3.0977	2.5532	4.7345	4.3975	2.5099	3.0622	5.3993	5.1064		1.7542	6.7377	6.9621	3.0599	2.5075	8.6898	7.6953	7.8941	3.7762	3.1306	2.5889
H19	2.7797	4.2052	2.1557	5.2227	1.0988	6.6150	2.1547	7.7293	2.7699	2.5532	3.0977	4.3975	4.7345	3.0622	2.5099	5.1064	5.3993	1.7542		6.9621	6.7377	2.5075	3.0599	8.6898	7.8941	7.6953	3.7762	2.5889	3.1306
H20	4.2037	2.7785	5.2223	2.1536	6.6134	1.0978	7.7376	2.1561	9.0963	4.7324	4.3955	3.0971	2.5527	5.1060	5.3988	3.0599	2.5075	6.7377	6.9621		1.7532	7.8568	7.6587	2.4998	2.5217	3.0750	9.9053	9.3925	9.2262
H21	4.2037	2.7785	5.2223	2.1536	6.6134	1.0978	7.7376	2.1561	9.0963	4.3955	4.7324	2.5527	3.0971	5.3988	5.1060	2.5075	3.0599	6.9621	6.7377	1.7532		7.6587	7.8568	2.4998	3.0750	2.5217	9.9053	9.2262	9.3925
H22	4.2037	5.2223	2.7785	6.6134	2.1536	7.7376	1.0978	9.0963	2.1561	4.3955	4.7324	5.1060	5.3988	3.0971	2.5527	6.7377	6.9621	3.0599	2.5075	7.8568	7.6587		1.7532	9.9053	9.3925	9.2262	2.4998	2.5217	3.0750
H23	4.2037	5.2223	2.7785	6.6134	2.1536	7.7376	1.0978	9.0963	2.1561	4.7324	4.3955	5.3988	5.1060	2.5527	3.0971	6.9621	6.7377	2.5075	3.0599	7.6587	7.8568	1.7532		9.9053	9.2262	9.3925	2.4998	3.0750	2.5217
H24	6.0288	4.7263	7.2775	3.4992	8.5722	2.1788	9.8301	1.0943	11.1135	6.1940	6.1940	4.8826	4.8826	7.3802	7.3802	3.7762	3.7762	8.6898	8.6898	2.4998	2.4998	9.9053	9.9053		1.7678	1.7678	11.9951	11.2465	11.2465
H25	5.2586	4.2372	6.6491	2.8136	7.7730	2.1745	9.1382	1.0953	10.2989	5.4350	5.1421	4.7631	4.4259	6.7710	6.9961	3.1306	2.5889	7.6953	7.8941	2.5217	3.0750	9.3925	9.2262	1.7678		1.7663	11.2465	10.4348	10.2842
H26	5.2586	4.2372	6.6491	2.8136	7.7730	2.1745	9.1382	1.0953	10.2989	5.1421	5.4350	4.4259	4.7631	6.9961	6.7710	2.5889	3.1306	7.8941	7.6953	3.0750	2.5217	9.2262	9.3925	1.7678	1.7663		11.2465	10.2842	10.4348
H27	6.0288	7.2775	4.7263	8.5722	3.4992	9.8301	2.1788	11.1135	1.0943	6.1940	6.1940	7.3802	7.3802	4.8826	4.8826	8.6898	8.6898	3.7762	3.7762	9.9053	9.9053	2.4998	2.4998	11.9951	11.2465	11.2465		1.7678	1.7678
H28	5.2586	6.6491	4.2372	7.7730	2.8136	9.1382	2.1745	10.2989	1.0953	5.1421	5.4350	6.7710	6.9961	4.7631	4.4259	7.6953	7.8941	3.1306	2.5889	9.3925	9.2262	2.5217	3.0750	11.2465	10.4348	10.2842	1.7678		1.7663
H29	5.2586	6.6491	4.2372	7.7730	2.8136	9.1382	2.1745	10.2989	1.0953	5.4350	5.1421	6.9961	6.7710	4.4259	4.7631	7.8941	7.6953	2.5889	3.1306	9.2262	9.3925	3.0750	2.5217	11.2465	10.2842	10.4348	1.7678	1.7663

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.474	C1	C2	H12	109.288
C1	C2	H13	109.288	C1	C3	C5	113.474
C1	C3	H14	109.288	C1	C3	H15	109.288
C2	C1	C3	113.495	C2	C1	H10	109.284
C2	C1	H11	109.284	C2	C4	C6	113.530
C2	C4	H16	109.326	C2	C4	H17	109.326
C3	C1	H10	109.284	C3	C1	H11	109.284
C3	C5	C7	113.530	C3	C5	H18	109.326
C3	C5	H19	109.326	C4	C2	H12	109.288
C4	C2	H13	109.288	C4	C6	C8	113.106
C4	C6	H20	109.209	C4	C6	H21	109.209
C5	C3	H14	109.288	C5	C3	H15	109.288
C5	C7	C9	113.106	C5	C7	H22	109.209
C5	C7	H23	109.209	C6	C4	H16	109.230
C6	C4	H17	109.230	C6	C8	H24	111.549
C6	C8	H25	111.136	C6	C8	H26	111.136
C7	C5	H14	96.580	C7	C5	H15	96.580
C7	C9	H27	111.549	C7	C9	H28	111.136
C7	C9	H29	111.136	C8	C6	H20	109.541
C8	C6	H21	109.541	C9	C7	H22	109.541
C9	C7	H23	109.541	H10	C1	H11	105.932
H12	C2	H13	105.939	H14	C3	H15	105.939
H16	C4	H17	105.918	H18	C5	H19	105.918
H20	C6	H21	105.986	H22	C7	H23	105.986
H24	C8	H25	107.678	H24	C8	H26	107.678
H25	C8	H26	107.474	H27	C9	H28	107.678
H27	C9	H29	107.678	H28	C9	H29	107.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.315
2	C	-0.315
3	C	-0.315
4	C	-0.309
5	C	-0.309
6	C	-0.314
7	C	-0.314
8	C	-0.517
9	C	-0.517
10	H	0.158
11	H	0.158
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.157
18	H	0.157
19	H	0.157
20	H	0.161
21	H	0.161
22	H	0.161
23	H	0.161
24	H	0.169
25	H	0.168
26	H	0.168
27	H	0.169
28	H	0.168
29	H	0.168

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.721	0.000	0.000
y	0.000	-62.193	0.000
z	0.000	0.000	-61.344

Traceless
	x	y	z
x	2.047	0.000	0.000
y	0.000	-1.660	0.000
z	0.000	0.000	-0.387

Polar
3z²-r²	-0.775
x²-y²	2.472
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.535	0.000	0.000
y	0.000	18.127	0.000
z	0.000	0.000	12.886

<r²> (average value of r²) Å²

<r²>	937.010
(<r²>)^1/2	30.611

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C9H20 (Nonane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)