CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-354.534854
Energy at 298.15K	-354.556518
HF Energy	-354.145641
Nuclear repulsion energy	444.250500

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2989	49.61
2	A₁	3075	2918	29.07
3	A₁	3065	2909	175.56
4	A₁	3057	2902	21.80
5	A₁	3048	2894	0.89
6	A₁	3046	2891	1.58
7	A₁	1565	1485	6.14
8	A₁	1557	1478	0.55
9	A₁	1544	1466	0.14
10	A₁	1538	1460	0.00
11	A₁	1534	1456	0.00
12	A₁	1460	1385	2.20
13	A₁	1445	1372	0.31
14	A₁	1402	1331	0.07
15	A₁	1315	1248	0.00
16	A₁	1179	1119	0.62
17	A₁	1096	1040	0.46
18	A₁	1059	1005	0.24
19	A₁	1044	991	0.24
20	A₁	915	869	0.87
21	A₁	503	477	0.02
22	A₁	294	279	0.02
23	A₁	244	231	0.00
24	A₁	63	60	0.00
25	A₂	3147	2987	0.00
26	A₂	3108	2950	0.00
27	A₂	3089	2932	0.00
28	A₂	3074	2918	0.00
29	A₂	1550	1472	0.00
30	A₂	1372	1302	0.00
31	A₂	1355	1286	0.00
32	A₂	1338	1270	0.00
33	A₂	1263	1199	0.00
34	A₂	1066	1012	0.00
35	A₂	929	882	0.00
36	A₂	796	756	0.00
37	A₂	746	709	0.00
38	A₂	253	240	0.00
39	A₂	165	157	0.00
40	A₂	103	98	0.00
41	A₂	65	62	0.00
42	B₁	3147	2987	123.59
43	B₁	3115	2957	174.55
44	B₁	3099	2942	1.76
45	B₁	3080	2923	0.18
46	B₁	3072	2916	0.05
47	B₁	1550	1472	11.85
48	B₁	1368	1299	0.08
49	B₁	1361	1292	0.83
50	B₁	1301	1235	0.03
51	B₁	1239	1177	0.03
52	B₁	1003	952	0.40
53	B₁	856	812	0.76
54	B₁	760	721	1.25
55	B₁	744	706	5.51
56	B₁	252	239	0.00
57	B₁	161	153	0.00
58	B₁	119	113	0.00
59	B₁	44	42	0.00
60	B₂	3149	2989	32.96
61	B₂	3074	2918	46.82
62	B₂	3063	2908	0.00
63	B₂	3051	2896	0.03
64	B₂	3046	2891	0.01
65	B₂	1562	1483	0.53
66	B₂	1550	1472	0.79
67	B₂	1539	1461	0.68
68	B₂	1534	1456	0.07
69	B₂	1460	1386	0.77
70	B₂	1445	1372	0.33
71	B₂	1432	1359	1.49
72	B₂	1361	1292	2.35
73	B₂	1267	1203	3.95
74	B₂	1132	1075	4.12
75	B₂	1093	1037	0.02
76	B₂	1085	1030	0.00
77	B₂	1018	966	0.04
78	B₂	920	873	2.21
79	B₂	462	438	0.10
80	B₂	401	381	0.05
81	B₂	162	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61347.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 58230.9 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 B2PLYP/6-31G*

A	B	C
0.31191	0.01152	0.01132

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.280	-0.480
C3	0.000	-1.280	-0.480
C4	0.000	2.559	0.361
C5	0.000	-2.559	0.361
C6	0.000	3.839	-0.479
C7	0.000	-3.839	-0.479
C8	0.000	5.111	0.370
C9	0.000	-5.111	0.370
H10	0.878	0.000	1.020
H11	-0.878	0.000	1.020
H12	0.878	1.280	-1.140
H13	-0.878	1.280	-1.140
H14	-0.878	-1.280	-1.140
H15	0.878	-1.280	-1.140
H16	0.878	2.560	1.021
H17	-0.878	2.560	1.021
H18	-0.878	-2.560	1.021
H19	0.878	-2.560	1.021
H20	-0.877	3.838	-1.137
H21	0.877	3.838	-1.137
H22	0.877	-3.838	-1.137
H23	-0.877	-3.838	-1.137
H24	0.000	6.009	-0.254
H25	-0.883	5.153	1.016
H26	0.883	5.153	1.016
H27	0.000	-6.009	-0.254
H28	0.883	-5.153	1.016
H29	-0.883	-5.153	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		1.5310	1.5310	2.5590	2.5590	3.9298	3.9298	5.1113	5.1113	1.0981	1.0981	2.1584	2.1584	2.1584	2.1584	2.7853	2.7853	2.7853	2.7853	4.2127	4.2127	4.2127	4.2127	6.0408	5.2687	5.2687	6.0408	5.2687	5.2687
C2	1.5310		2.5593	1.5308	3.9296	2.5596	5.1189	3.9249	6.4473	2.1584	2.1584	1.0981	1.0981	2.7850	2.7850	2.1587	2.1587	4.2145	4.2145	2.7837	2.7837	5.2342	5.2342	4.7352	4.2446	4.2446	7.2926	6.6627	6.6627
C3	1.5310	2.5593		3.9296	1.5308	5.1189	2.5596	6.4473	3.9249	2.1584	2.1584	2.7850	2.7850	1.0981	1.0981	4.2145	4.2145	2.1587	2.1587	5.2342	5.2342	2.7837	2.7837	7.2926	6.6627	6.6627	4.7352	4.2446	4.2446
C4	2.5590	1.5308	3.9296		5.1181	1.5307	6.4531	2.5523	7.6703	2.7847	2.7847	2.1582	2.1582	4.2140	4.2140	1.0982	1.0982	5.2351	5.2351	2.1565	2.1565	6.6288	6.6288	3.5047	2.8171	2.8171	8.5905	7.7897	7.7897
C5	2.5590	3.9296	1.5308	5.1181		6.4531	1.5307	7.6703	2.5523	2.7847	2.7847	4.2140	4.2140	2.1582	2.1582	5.2351	5.2351	1.0982	1.0982	6.6288	6.6288	2.1565	2.1565	8.5905	7.7897	7.7897	3.5047	2.8171	2.8171
C6	3.9298	2.5596	5.1189	1.5307	6.4531		7.6784	1.5294	8.9907	4.2139	4.2139	2.7854	2.7854	5.2356	5.2356	2.1577	2.1577	6.6304	6.6304	1.0971	1.0971	7.7556	7.7556	2.1818	2.1767	2.1767	9.8512	9.1579	9.1579
C7	3.9298	5.1189	2.5596	6.4531	1.5307	7.6784		8.9907	1.5294	4.2139	4.2139	5.2356	5.2356	2.7854	2.7854	6.6304	6.6304	2.1577	2.1577	7.7556	7.7556	1.0971	1.0971	9.8512	9.1579	9.1579	2.1818	2.1767	2.1767
C8	5.1113	3.9249	6.4473	2.5523	7.6703	1.5294	8.9907		10.2226	5.2267	5.2267	4.2109	4.2109	6.6254	6.6254	2.7757	2.7757	7.7483	7.7483	2.1595	2.1595	9.1182	9.1182	1.0939	1.0947	1.0947	11.1383	10.3221	10.3221
C9	5.1113	6.4473	3.9249	7.6703	2.5523	8.9907	1.5294	10.2226		5.2267	5.2267	6.6254	6.6254	4.2109	4.2109	7.7483	7.7483	2.7757	2.7757	9.1182	9.1182	2.1595	2.1595	11.1383	10.3221	10.3221	1.0939	1.0947	1.0947
H10	1.0981	2.1584	2.1584	2.7847	2.7847	4.2139	4.2139	5.2267	5.2267		1.7555	2.5106	3.0635	3.0635	2.5106	2.5596	3.1038	3.1038	2.5596	4.7402	4.4033	4.4033	4.7402	6.2055	5.4453	5.1526	6.2055	5.1526	5.4453
H11	1.0981	2.1584	2.1584	2.7847	2.7847	4.2139	4.2139	5.2267	5.2267	1.7555		3.0635	2.5106	2.5106	3.0635	3.1038	2.5596	2.5596	3.1038	4.4033	4.7402	4.7402	4.4033	6.2055	5.1526	5.4453	6.2055	5.4453	5.1526
H12	2.1584	1.0981	2.7850	2.1582	4.2140	2.7854	5.2356	4.2109	6.6254	2.5106	3.0635		1.7556	3.1037	2.5595	2.5109	3.0638	4.7423	4.4054	3.1027	2.5587	5.1182	5.4107	4.8913	4.7693	4.4322	7.3951	6.7838	7.0087
H13	2.1584	1.0981	2.7850	2.1582	4.2140	2.7854	5.2356	4.2109	6.6254	3.0635	2.5106	1.7556		2.5595	3.1037	3.0638	2.5109	4.4054	4.7423	2.5587	3.1027	5.4107	5.1182	4.8913	4.4322	4.7693	7.3951	7.0087	6.7838
H14	2.1584	2.7850	1.0981	4.2140	2.1582	5.2356	2.7854	6.6254	4.2109	3.0635	2.5106	3.1037	2.5595		1.7556	4.7423	4.4054	2.5109	3.0638	5.1182	5.4107	3.1027	2.5587	7.3951	6.7838	7.0087	4.8913	4.7693	4.4322
H15	2.1584	2.7850	1.0981	4.2140	2.1582	5.2356	2.7854	6.6254	4.2109	2.5106	3.0635	2.5595	3.1037	1.7556		4.4054	4.7423	3.0638	2.5109	5.4107	5.1182	2.5587	3.1027	7.3951	7.0087	6.7838	4.8913	4.4322	4.7693
H16	2.7853	2.1587	4.2145	1.0982	5.2351	2.1577	6.6304	2.7757	7.7483	2.5596	3.1038	2.5109	3.0638	4.7423	4.4054		1.7555	5.4118	5.1192	3.0615	2.5085	6.7522	6.9765	3.7811	3.1346	2.5931	8.7077	7.7122	7.9108
H17	2.7853	2.1587	4.2145	1.0982	5.2351	2.1577	6.6304	2.7757	7.7483	3.1038	2.5596	3.0638	2.5109	4.4054	4.7423	1.7555		5.1192	5.4118	2.5085	3.0615	6.9765	6.7522	3.7811	2.5931	3.1346	8.7077	7.9108	7.7122
H18	2.7853	4.2145	2.1587	5.2351	1.0982	6.6304	2.1577	7.7483	2.7757	3.1038	2.5596	4.7423	4.4054	2.5109	3.0638	5.4118	5.1192		1.7555	6.7522	6.9765	3.0615	2.5085	8.7077	7.7122	7.9108	3.7811	3.1346	2.5931
H19	2.7853	4.2145	2.1587	5.2351	1.0982	6.6304	2.1577	7.7483	2.7757	2.5596	3.1038	4.4054	4.7423	3.0638	2.5109	5.1192	5.4118	1.7555		6.9765	6.7522	2.5085	3.0615	8.7077	7.9108	7.7122	3.7811	2.5931	3.1346
H20	4.2127	2.7837	5.2342	2.1565	6.6288	1.0971	7.7556	2.1595	9.1182	4.7402	4.4033	3.1027	2.5587	5.1182	5.4107	3.0615	2.5085	6.7522	6.9765		1.7544	7.8748	7.6769	2.5026	2.5224	3.0761	9.9263	9.4114	9.2453
H21	4.2127	2.7837	5.2342	2.1565	6.6288	1.0971	7.7556	2.1595	9.1182	4.4033	4.7402	2.5587	3.1027	5.4107	5.1182	2.5085	3.0615	6.9765	6.7522	1.7544		7.6769	7.8748	2.5026	3.0761	2.5224	9.9263	9.2453	9.4114
H22	4.2127	5.2342	2.7837	6.6288	2.1565	7.7556	1.0971	9.1182	2.1595	4.4033	4.7402	5.1182	5.4107	3.1027	2.5587	6.7522	6.9765	3.0615	2.5085	7.8748	7.6769		1.7544	9.9263	9.4114	9.2453	2.5026	2.5224	3.0761
H23	4.2127	5.2342	2.7837	6.6288	2.1565	7.7556	1.0971	9.1182	2.1595	4.7402	4.4033	5.4107	5.1182	2.5587	3.1027	6.9765	6.7522	2.5085	3.0615	7.6769	7.8748	1.7544		9.9263	9.2453	9.4114	2.5026	3.0761	2.5224
H24	6.0408	4.7352	7.2926	3.5047	8.5905	2.1818	9.8512	1.0939	11.1383	6.2055	6.2055	4.8913	4.8913	7.3951	7.3951	3.7811	3.7811	8.7077	8.7077	2.5026	2.5026	9.9263	9.9263		1.7682	1.7682	12.0189	11.2687	11.2687
H25	5.2687	4.2446	6.6627	2.8171	7.7897	2.1767	9.1579	1.0947	10.3221	5.4453	5.1526	4.7693	4.4322	6.7838	7.0087	3.1346	2.5931	7.7122	7.9108	2.5224	3.0761	9.4114	9.2453	1.7682		1.7669	11.2687	10.4556	10.3053
H26	5.2687	4.2446	6.6627	2.8171	7.7897	2.1767	9.1579	1.0947	10.3221	5.1526	5.4453	4.4322	4.7693	7.0087	6.7838	2.5931	3.1346	7.9108	7.7122	3.0761	2.5224	9.2453	9.4114	1.7682	1.7669		11.2687	10.3053	10.4556
H27	6.0408	7.2926	4.7352	8.5905	3.5047	9.8512	2.1818	11.1383	1.0939	6.2055	6.2055	7.3951	7.3951	4.8913	4.8913	8.7077	8.7077	3.7811	3.7811	9.9263	9.9263	2.5026	2.5026	12.0189	11.2687	11.2687		1.7682	1.7682
H28	5.2687	6.6627	4.2446	7.7897	2.8171	9.1579	2.1767	10.3221	1.0947	5.1526	5.4453	6.7838	7.0087	4.7693	4.4322	7.7122	7.9108	3.1346	2.5931	9.4114	9.2453	2.5224	3.0761	11.2687	10.4556	10.3053	1.7682		1.7669
H29	5.2687	6.6627	4.2446	7.7897	2.8171	9.1579	2.1767	10.3221	1.0947	5.4453	5.1526	7.0087	6.7838	4.4322	4.7693	7.9108	7.7122	2.5931	3.1346	9.2453	9.4114	3.0761	2.5224	11.2687	10.3053	10.4556	1.7682	1.7669

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.401	C1	C2	H12	109.262
C1	C2	H13	109.262	C1	C3	C5	113.401
C1	C3	H14	109.262	C1	C3	H15	109.262
C2	C1	C3	113.410	C2	C1	H10	109.259
C2	C1	H11	109.259	C2	C4	C6	113.450
C2	C4	H16	109.293	C2	C4	H17	109.293
C3	C1	H10	109.259	C3	C1	H11	109.259
C3	C5	C7	113.450	C3	C5	H18	109.293
C3	C5	H19	109.293	C4	C2	H12	109.259
C4	C2	H13	109.259	C4	C6	C8	113.033
C4	C6	H20	109.187	C4	C6	H21	109.187
C5	C3	H14	109.259	C5	C3	H15	109.259
C5	C7	C9	113.033	C5	C7	H22	109.187
C5	C7	H23	109.187	C6	C4	H16	109.212
C6	C4	H17	109.212	C6	C8	H24	111.465
C6	C8	H25	111.011	C6	C8	H26	111.011
C7	C5	H14	96.582	C7	C5	H15	96.582
C7	C9	H27	111.465	C7	C9	H28	111.011
C7	C9	H29	111.011	C8	C6	H20	109.511
C8	C6	H21	109.511	C9	C7	H22	109.511
C9	C7	H23	109.511	H10	C1	H11	106.139
H12	C2	H13	106.143	H14	C3	H15	106.143
H16	C4	H17	106.122	H18	C5	H19	106.122
H20	C6	H21	106.180	H22	C7	H23	106.180
H24	C8	H25	107.785	H24	C8	H26	107.785
H25	C8	H26	107.613	H27	C9	H28	107.785
H27	C9	H29	107.785	H28	C9	H29	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	C	-0.270
3	C	-0.270
4	C	-0.264
5	C	-0.264
6	C	-0.265
7	C	-0.265
8	C	-0.456
9	C	-0.456
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.138
21	H	0.138
22	H	0.138
23	H	0.138
24	H	0.148
25	H	0.147
26	H	0.147
27	H	0.148
28	H	0.147
29	H	0.147

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	-60.580	0.000	0.000
y	0.000	-63.280	0.000
z	0.000	0.000	-62.328

Traceless
	x	y	z
x	2.224	0.000	0.000
y	0.000	-1.826	0.000
z	0.000	0.000	-0.398

Polar
3z²-r²	-0.796
x²-y²	2.700
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	12.471	0.000	0.000
y	0.000	17.891	0.000
z	0.000	0.000	12.755

<r²> (average value of r²) Å²

<r²>	941.772
(<r²>)^1/2	30.688

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)