CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-352.518292
Energy at 298.15K	-352.540412
HF Energy	-352.518292
Nuclear repulsion energy	445.364515

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	2922	74.60
2	A₁	3161	2862	9.98
3	A₁	3158	2860	258.15
4	A₁	3150	2852	2.41
5	A₁	3146	2849	0.44
6	A₁	3139	2842	1.64
7	A₁	1634	1479	4.65
8	A₁	1625	1471	0.60
9	A₁	1612	1460	0.27
10	A₁	1608	1456	0.04
11	A₁	1604	1453	0.06
12	A₁	1545	1399	0.65
13	A₁	1537	1392	1.28
14	A₁	1490	1349	0.04
15	A₁	1394	1263	0.00
16	A₁	1241	1124	0.53
17	A₁	1135	1027	0.30
18	A₁	1094	991	0.25
19	A₁	1091	988	0.10
20	A₁	951	861	0.52
21	A₁	530	480	0.01
22	A₁	311	281	0.01
23	A₁	254	230	0.00
24	A₁	67	61	0.00
25	A₂	3226	2921	0.00
26	A₂	3196	2894	0.00
27	A₂	3173	2873	0.00
28	A₂	3159	2860	0.00
29	A₂	1616	1464	0.00
30	A₂	1448	1311	0.00
31	A₂	1431	1296	0.00
32	A₂	1411	1277	0.00
33	A₂	1333	1207	0.00
34	A₂	1115	1010	0.00
35	A₂	972	880	0.00
36	A₂	830	752	0.00
37	A₂	777	703	0.00
38	A₂	266	240	0.00
39	A₂	169	153	0.00
40	A₂	107	97	0.00
41	A₂	60	54	0.00
42	B₁	3227	2922	241.84
43	B₁	3207	2904	139.57
44	B₁	3184	2884	3.43
45	B₁	3164	2865	0.02
46	B₁	3158	2860	0.02
47	B₁	1616	1464	9.26
48	B₁	1445	1309	0.07
49	B₁	1435	1300	0.75
50	B₁	1373	1243	0.06
51	B₁	1310	1186	0.01
52	B₁	1050	951	0.22
53	B₁	894	810	0.45
54	B₁	791	716	0.89
55	B₁	775	701	3.89
56	B₁	265	240	0.00
57	B₁	167	151	0.00
58	B₁	120	109	0.00
59	B₁	44	40	0.00
60	B₂	3227	2922	44.39
61	B₂	3161	2862	50.52
62	B₂	3155	2857	5.23
63	B₂	3143	2846	1.54
64	B₂	3140	2843	0.06
65	B₂	1630	1476	0.22
66	B₂	1619	1466	0.25
67	B₂	1607	1455	0.56
68	B₂	1605	1453	0.11
69	B₂	1549	1403	0.07
70	B₂	1540	1394	0.92
71	B₂	1522	1379	0.91
72	B₂	1445	1309	2.98
73	B₂	1341	1214	8.27
74	B₂	1190	1077	0.92
75	B₂	1132	1025	0.00
76	B₂	1122	1016	0.05
77	B₂	1052	953	0.09
78	B₂	959	869	1.46
79	B₂	485	439	0.08
80	B₂	422	382	0.07
81	B₂	172	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 63714.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 57693.5 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 HF/6-31G(2df,p)

A	B	C
0.31502	0.01155	0.01134

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.278	-0.478
C3	0.000	-1.278	-0.478
C4	0.000	2.556	0.361
C5	0.000	-2.556	0.361
C6	0.000	3.834	-0.478
C7	0.000	-3.834	-0.478
C8	0.000	5.107	0.368
C9	0.000	-5.107	0.368
H10	0.871	0.000	1.016
H11	-0.871	0.000	1.016
H12	0.871	1.278	-1.133
H13	-0.871	1.278	-1.133
H14	-0.871	-1.278	-1.133
H15	0.871	-1.278	-1.133
H16	0.871	2.557	1.016
H17	-0.871	2.557	1.016
H18	-0.871	-2.557	1.016
H19	0.871	-2.557	1.016
H20	-0.871	3.835	-1.131
H21	0.871	3.835	-1.131
H22	0.871	-3.835	-1.131
H23	-0.871	-3.835	-1.131
H24	0.000	5.995	-0.258
H25	-0.877	5.152	1.008
H26	0.877	5.152	1.008
H27	0.000	-5.995	-0.258
H28	0.877	-5.152	1.008
H29	-0.877	-5.152	1.008

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		1.5291	1.5291	2.5558	2.5558	3.9247	3.9247	5.1066	5.1066	1.0894	1.0894	2.1504	2.1504	2.1504	2.1504	2.7793	2.7793	2.7793	2.7793	4.2064	4.2064	4.2064	4.2064	6.0265	5.2655	5.2655	6.0265	5.2655	5.2655
C2	1.5291		2.5558	1.5290	3.9245	2.5561	5.1118	3.9210	6.4403	2.1504	2.1504	1.0894	1.0894	2.7783	2.7783	2.1510	2.1510	4.2067	4.2067	2.7791	2.7791	5.2275	5.2275	4.7219	4.2406	4.2406	7.2758	6.6570	6.6570
C3	1.5291	2.5558		3.9245	1.5290	5.1118	2.5561	6.4403	3.9210	2.1504	2.1504	2.7783	2.7783	1.0894	1.0894	4.2067	4.2067	2.1510	2.1510	5.2275	5.2275	2.7791	2.7791	7.2758	6.6570	6.6570	4.7219	4.2406	4.2406
C4	2.5558	1.5290	3.9245		5.1115	1.5290	6.4445	2.5508	7.6624	2.7783	2.7783	2.1502	2.1502	4.2057	4.2057	1.0895	1.0895	5.2274	5.2274	2.1499	2.1499	6.6203	6.6203	3.4942	2.8153	2.8153	8.5728	7.7840	7.7840
C5	2.5558	3.9245	1.5290	5.1115		6.4445	1.5290	7.6624	2.5508	2.7783	2.7783	4.2057	4.2057	2.1502	2.1502	5.2274	5.2274	1.0895	1.0895	6.6203	6.6203	2.1499	2.1499	8.5728	7.7840	7.7840	3.4942	2.8153	2.8153
C6	3.9247	2.5561	5.1118	1.5290	6.4445		7.6679	1.5278	8.9804	4.2058	4.2058	2.7786	2.7786	5.2268	5.2268	2.1495	2.1495	6.6205	6.6205	1.0886	1.0886	7.7459	7.7459	2.1719	2.1708	2.1708	9.8310	9.1496	9.1496
C7	3.9247	5.1118	2.5561	6.4445	1.5290	7.6679		8.9804	1.5278	4.2058	4.2058	5.2268	5.2268	2.7786	2.7786	6.6205	6.6205	2.1495	2.1495	7.7459	7.7459	1.0886	1.0886	9.8310	9.1496	9.1496	2.1719	2.1708	2.1708
C8	5.1066	3.9210	6.4403	2.5508	7.6624	1.5278	8.9804		10.2132	5.2207	5.2207	4.2033	4.2033	6.6160	6.6160	2.7713	2.7713	7.7400	7.7400	2.1497	2.1497	9.1081	9.1081	1.0861	1.0870	1.0870	11.1188	10.3155	10.3155
C9	5.1066	6.4403	3.9210	7.6624	2.5508	8.9804	1.5278	10.2132		5.2207	5.2207	6.6160	6.6160	4.2033	4.2033	7.7400	7.7400	2.7713	2.7713	9.1081	9.1081	2.1497	2.1497	11.1188	10.3155	10.3155	1.0861	1.0870	1.0870
H10	1.0894	2.1504	2.1504	2.7783	2.7783	4.2058	4.2058	5.2207	5.2207		1.7421	2.4998	3.0469	3.0469	2.4998	2.5569	3.0940	3.0940	2.5569	4.7276	4.3951	4.3951	4.7276	6.1900	5.4402	5.1515	6.1900	5.1515	5.4402
H11	1.0894	2.1504	2.1504	2.7783	2.7783	4.2058	4.2058	5.2207	5.2207	1.7421		3.0469	2.4998	2.4998	3.0469	3.0940	2.5569	2.5569	3.0940	4.3951	4.7276	4.7276	4.3951	6.1900	5.1515	5.4402	6.1900	5.4402	5.1515
H12	2.1504	1.0894	2.7783	2.1502	4.2057	2.7786	5.2268	4.2033	6.6160	2.4998	3.0469		1.7422	3.0932	2.5559	2.5002	3.0473	4.7283	4.3956	3.0940	2.5571	5.1130	5.4016	4.8756	4.7584	4.4255	7.3766	6.7763	6.9983
H13	2.1504	1.0894	2.7783	2.1502	4.2057	2.7786	5.2268	4.2033	6.6160	3.0469	2.4998	1.7422		2.5559	3.0932	3.0473	2.5002	4.3956	4.7283	2.5571	3.0940	5.4016	5.1130	4.8756	4.4255	4.7584	7.3766	6.9983	6.7763
H14	2.1504	2.7783	1.0894	4.2057	2.1502	5.2268	2.7786	6.6160	4.2033	3.0469	2.4998	3.0932	2.5559		1.7422	4.7283	4.3956	2.5002	3.0473	5.1130	5.4016	3.0940	2.5571	7.3766	6.7763	6.9983	4.8756	4.7584	4.4255
H15	2.1504	2.7783	1.0894	4.2057	2.1502	5.2268	2.7786	6.6160	4.2033	2.4998	3.0469	2.5559	3.0932	1.7422		4.3956	4.7283	3.0473	2.5002	5.4016	5.1130	2.5571	3.0940	7.3766	6.9983	6.7763	4.8756	4.4255	4.7584
H16	2.7793	2.1510	4.2067	1.0895	5.2274	2.1495	6.6205	2.7713	7.7400	2.5569	3.0940	2.5002	3.0473	4.7283	4.3956		1.7422	5.4024	5.1137	3.0458	2.4985	6.7428	6.9642	3.7681	3.1289	2.5947	8.6896	7.7084	7.9042
H17	2.7793	2.1510	4.2067	1.0895	5.2274	2.1495	6.6205	2.7713	7.7400	3.0940	2.5569	3.0473	2.5002	4.3956	4.7283	1.7422		5.1137	5.4024	2.4985	3.0458	6.9642	6.7428	3.7681	2.5947	3.1289	8.6896	7.9042	7.7084
H18	2.7793	4.2067	2.1510	5.2274	1.0895	6.6205	2.1495	7.7400	2.7713	3.0940	2.5569	4.7283	4.3956	2.5002	3.0473	5.4024	5.1137		1.7422	6.7428	6.9642	3.0458	2.4985	8.6896	7.7084	7.9042	3.7681	3.1289	2.5947
H19	2.7793	4.2067	2.1510	5.2274	1.0895	6.6205	2.1495	7.7400	2.7713	2.5569	3.0940	4.3956	4.7283	3.0473	2.5002	5.1137	5.4024	1.7422		6.9642	6.7428	2.4985	3.0458	8.6896	7.9042	7.7084	3.7681	2.5947	3.1289
H20	4.2064	2.7791	5.2275	2.1499	6.6203	1.0886	7.7459	2.1497	9.1081	4.7276	4.3951	3.0940	2.5571	5.1130	5.4016	3.0458	2.4985	6.7428	6.9642		1.7416	7.8653	7.6701	2.4869	2.5114	3.0599	9.9067	9.4015	9.2376
H21	4.2064	2.7791	5.2275	2.1499	6.6203	1.0886	7.7459	2.1497	9.1081	4.3951	4.7276	2.5571	3.0940	5.4016	5.1130	2.4985	3.0458	6.9642	6.7428	1.7416		7.6701	7.8653	2.4869	3.0599	2.5114	9.9067	9.2376	9.4015
H22	4.2064	5.2275	2.7791	6.6203	2.1499	7.7459	1.0886	9.1081	2.1497	4.3951	4.7276	5.1130	5.4016	3.0940	2.5571	6.7428	6.9642	3.0458	2.4985	7.8653	7.6701		1.7416	9.9067	9.4015	9.2376	2.4869	2.5114	3.0599
H23	4.2064	5.2275	2.7791	6.6203	2.1499	7.7459	1.0886	9.1081	2.1497	4.7276	4.3951	5.4016	5.1130	2.5571	3.0940	6.9642	6.7428	2.4985	3.0458	7.6701	7.8653	1.7416		9.9067	9.2376	9.4015	2.4869	3.0599	2.5114
H24	6.0265	4.7219	7.2758	3.4942	8.5728	2.1719	9.8310	1.0861	11.1188	6.1900	6.1900	4.8756	4.8756	7.3766	7.3766	3.7681	3.7681	8.6896	8.6896	2.4869	2.4869	9.9067	9.9067		1.7555	1.7555	11.9893	11.2520	11.2520
H25	5.2655	4.2406	6.6570	2.8153	7.7840	2.1708	9.1496	1.0870	10.3155	5.4402	5.1515	4.7584	4.4255	6.7763	6.9983	3.1289	2.5947	7.7084	7.9042	2.5114	3.0599	9.4015	9.2376	1.7555		1.7549	11.2520	10.4515	10.3031
H26	5.2655	4.2406	6.6570	2.8153	7.7840	2.1708	9.1496	1.0870	10.3155	5.1515	5.4402	4.4255	4.7584	6.9983	6.7763	2.5947	3.1289	7.9042	7.7084	3.0599	2.5114	9.2376	9.4015	1.7555	1.7549		11.2520	10.3031	10.4515
H27	6.0265	7.2758	4.7219	8.5728	3.4942	9.8310	2.1719	11.1188	1.0861	6.1900	6.1900	7.3766	7.3766	4.8756	4.8756	8.6896	8.6896	3.7681	3.7681	9.9067	9.9067	2.4869	2.4869	11.9893	11.2520	11.2520		1.7555	1.7555
H28	5.2655	6.6570	4.2406	7.7840	2.8153	9.1496	2.1708	10.3155	1.0870	5.1515	5.4402	6.7763	6.9983	4.7584	4.4255	7.7084	7.9042	3.1289	2.5947	9.4015	9.2376	2.5114	3.0599	11.2520	10.4515	10.3031	1.7555		1.7549
H29	5.2655	6.6570	4.2406	7.7840	2.8153	9.1496	2.1708	10.3155	1.0870	5.4402	5.1515	6.9983	6.7763	4.4255	4.7584	7.9042	7.7084	2.5947	3.1289	9.2376	9.4015	3.0599	2.5114	11.2520	10.3031	10.4515	1.7555	1.7549

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.380	C1	C2	H12	109.262
C1	C2	H13	109.262	C1	C3	C5	113.380
C1	C3	H14	109.262	C1	C3	H15	109.262
C2	C1	C3	113.374	C2	C1	H10	109.260
C2	C1	H11	109.260	C2	C4	C6	113.410
C2	C4	H16	109.310	C2	C4	H17	109.310
C3	C1	H10	109.260	C3	C1	H11	109.260
C3	C5	C7	113.410	C3	C5	H18	109.310
C3	C5	H19	109.310	C4	C2	H12	109.253
C4	C2	H13	109.253	C4	C6	C8	113.124
C4	C6	H20	109.280	C4	C6	H21	109.280
C5	C3	H14	109.253	C5	C3	H15	109.253
C5	C7	C9	113.124	C5	C7	H22	109.280
C5	C7	H23	109.280	C6	C4	H16	109.194
C6	C4	H17	109.194	C6	C8	H24	111.253
C6	C8	H25	111.114	C6	C8	H26	111.114
C7	C5	H14	96.633	C7	C5	H15	96.633
C7	C9	H27	111.253	C7	C9	H28	111.114
C7	C9	H29	111.114	C8	C6	H20	109.341
C8	C6	H21	109.341	C9	C7	H22	109.341
C9	C7	H23	109.341	H10	C1	H11	106.176
H12	C2	H13	106.178	H14	C3	H15	106.178
H16	C4	H17	106.168	H18	C5	H19	106.168
H20	C6	H21	106.245	H22	C7	H23	106.245
H24	C8	H25	107.770	H24	C8	H26	107.770
H25	C8	H26	107.651	H27	C9	H28	107.770
H27	C9	H29	107.770	H28	C9	H29	107.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.229
3	C	-0.229
4	C	-0.225
5	C	-0.225
6	C	-0.220
7	C	-0.220
8	C	-0.409
9	C	-0.409
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.115
16	H	0.115
17	H	0.115
18	H	0.115
19	H	0.115
20	H	0.117
21	H	0.117
22	H	0.117
23	H	0.117
24	H	0.131
25	H	0.129
26	H	0.129
27	H	0.131
28	H	0.129
29	H	0.129

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	-0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.368	0.000	0.000
y	0.000	-63.912	0.000
z	0.000	0.000	-62.365

Traceless
	x	y	z
x	2.770	0.000	0.000
y	0.000	-2.545	0.000
z	0.000	0.000	-0.225

Polar
3z²-r²	-0.450
x²-y²	3.543
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	12.436	0.000	0.000
y	0.000	17.739	0.000
z	0.000	0.000	12.789

<r²> (average value of r²) Å²

<r²>	939.481
(<r²>)^1/2	30.651

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: HF/6-31G(2df,p)

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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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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)