CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-354.829163
Energy at 298.15K	-354.850834
HF Energy	-354.270311
Nuclear repulsion energy	446.019678

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2979	47.64
2	A₁	3050	2915	45.87
3	A₁	3044	2909	170.78
4	A₁	3036	2902	15.06
5	A₁	3026	2892	1.28
6	A₁	3024	2891	1.21
7	A₁	1531	1463	13.06
8	A₁	1522	1455	0.38
9	A₁	1510	1443	0.08
10	A₁	1501	1435	0.01
11	A₁	1498	1432	0.00
12	A₁	1426	1363	2.60
13	A₁	1414	1351	0.82
14	A₁	1380	1319	0.12
15	A₁	1299	1242	0.00
16	A₁	1168	1116	0.53
17	A₁	1086	1038	0.47
18	A₁	1048	1002	0.30
19	A₁	1032	986	0.16
20	A₁	905	865	0.77
21	A₁	499	477	0.01
22	A₁	291	278	0.01
23	A₁	242	232	0.00
24	A₁	62	59	0.00
25	A₂	3113	2975	0.00
26	A₂	3078	2942	0.00
27	A₂	3059	2923	0.00
28	A₂	3042	2908	0.00
29	A₂	1517	1450	0.00
30	A₂	1353	1294	0.00
31	A₂	1339	1280	0.00
32	A₂	1318	1260	0.00
33	A₂	1242	1187	0.00
34	A₂	1054	1007	0.00
35	A₂	916	876	0.00
36	A₂	786	751	0.00
37	A₂	740	707	0.00
38	A₂	250	239	0.00
39	A₂	163	156	0.00
40	A₂	102	97	0.00
41	A₂	64	62	0.00
42	B₁	3113	2975	125.09
43	B₁	3086	2949	152.60
44	B₁	3069	2933	1.60
45	B₁	3049	2914	0.17
46	B₁	3040	2905	0.06
47	B₁	1517	1450	13.47
48	B₁	1350	1290	0.20
49	B₁	1342	1283	0.77
50	B₁	1281	1225	0.04
51	B₁	1217	1163	0.02
52	B₁	990	946	0.29
53	B₁	844	807	0.60
54	B₁	751	718	1.32
55	B₁	739	707	5.28
56	B₁	249	238	0.00
57	B₁	159	152	0.00
58	B₁	118	113	0.01
59	B₁	44	42	0.00
60	B₂	3117	2979	33.67
61	B₂	3050	2915	47.63
62	B₂	3042	2907	0.15
63	B₂	3029	2895	0.02
64	B₂	3023	2890	0.01
65	B₂	1528	1460	0.75
66	B₂	1516	1449	1.04
67	B₂	1504	1438	0.45
68	B₂	1498	1431	0.02
69	B₂	1425	1362	1.37
70	B₂	1412	1350	0.30
71	B₂	1405	1343	1.20
72	B₂	1343	1283	1.25
73	B₂	1253	1198	1.62
74	B₂	1119	1070	3.36
75	B₂	1085	1037	0.01
76	B₂	1074	1027	0.04
77	B₂	1007	963	0.14
78	B₂	910	869	2.14
79	B₂	459	438	0.11
80	B₂	398	380	0.05
81	B₂	159	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60576.9 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 57899.4 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=FULL/cc-pVTZ

A	B	C
0.31472	0.01160	0.01140

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
C2	0.000	1.275	-0.478
C3	0.000	-1.275	-0.478
C4	0.000	2.550	0.358
C5	0.000	-2.550	0.358
C6	0.000	3.826	-0.477
C7	0.000	-3.826	-0.477
C8	0.000	5.093	0.371
C9	0.000	-5.093	0.371
H10	0.874	0.000	1.014
H11	-0.874	0.000	1.014
H12	0.874	1.275	-1.134
H13	-0.874	1.275	-1.134
H14	-0.874	-1.275	-1.134
H15	0.874	-1.275	-1.134
H16	0.874	2.551	1.014
H17	-0.874	2.551	1.014
H18	-0.874	-2.551	1.014
H19	0.874	-2.551	1.014
H20	-0.873	3.825	-1.132
H21	0.873	3.825	-1.132
H22	0.873	-3.825	-1.132
H23	-0.873	-3.825	-1.132
H24	0.000	5.988	-0.248
H25	-0.879	5.132	1.013
H26	0.879	5.132	1.013
H27	0.000	-5.988	-0.248
H28	0.879	-5.132	1.013
H29	-0.879	-5.132	1.013

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		1.5248	1.5248	2.5501	2.5501	3.9159	3.9159	5.0929	5.0929	1.0927	1.0927	2.1485	2.1485	2.1485	2.1485	2.7749	2.7749	2.7749	2.7749	4.1967	4.1967	4.1967	4.1967	6.0190	5.2478	5.2478	6.0190	5.2478	5.2478
C2	1.5248		2.5505	1.5246	3.9156	2.5507	5.1012	3.9108	6.4244	2.1485	2.1485	1.0926	1.0926	2.7748	2.7748	2.1489	2.1489	4.1986	4.1986	2.7733	2.7733	5.2156	5.2156	4.7188	4.2274	4.2274	7.2673	6.6370	6.6370
C3	1.5248	2.5505		3.9156	1.5246	5.1012	2.5507	6.4244	3.9108	2.1485	2.1485	2.7748	2.7748	1.0926	1.0926	4.1986	4.1986	2.1489	2.1489	5.2156	5.2156	2.7733	2.7733	7.2673	6.6370	6.6370	4.7188	4.2274	4.2274
C4	2.5501	1.5246	3.9156		5.1002	1.5247	6.4305	2.5428	7.6430	2.7743	2.7743	2.1483	2.1483	4.1981	4.1981	1.0928	1.0928	5.2165	5.2165	2.1466	2.1466	6.6049	6.6049	3.4913	2.8050	2.8050	8.5600	7.7600	7.7600
C5	2.5501	3.9156	1.5246	5.1002		6.4305	1.5247	7.6430	2.5428	2.7743	2.7743	4.1981	4.1981	2.1483	2.1483	5.2165	5.2165	1.0928	1.0928	6.6049	6.6049	2.1466	2.1466	8.5600	7.7600	7.7600	3.4913	2.8050	2.8050
C6	3.9159	2.5507	5.1012	1.5247	6.4305		7.6519	1.5242	8.9590	4.1981	4.1981	2.7751	2.7751	5.2172	5.2172	2.1479	2.1479	6.6067	6.6067	1.0916	1.0916	7.7284	7.7284	2.1746	2.1675	2.1675	9.8171	9.1235	9.1235
C7	3.9159	5.1012	2.5507	6.4305	1.5247	7.6519		8.9590	1.5242	4.1981	4.1981	5.2172	5.2172	2.7751	2.7751	6.6067	6.6067	2.1479	2.1479	7.7284	7.7284	1.0916	1.0916	9.8171	9.1235	9.1235	2.1746	2.1675	2.1675
C8	5.0929	3.9108	6.4244	2.5428	7.6430	1.5242	8.9590		10.1857	5.2072	5.2072	4.1954	4.1954	6.6016	6.6016	2.7641	2.7641	7.7202	7.7202	2.1512	2.1512	9.0856	9.0856	1.0885	1.0894	1.0894	11.0985	10.2827	10.2827
C9	5.0929	6.4244	3.9108	7.6430	2.5428	8.9590	1.5242	10.1857		5.2072	5.2072	6.6016	6.6016	4.1954	4.1954	7.7202	7.7202	2.7641	2.7641	9.0856	9.0856	2.1512	2.1512	11.0985	10.2827	10.2827	1.0885	1.0894	1.0894
H10	1.0927	2.1485	2.1485	2.7743	2.7743	4.1981	4.1981	5.2072	5.2072		1.7474	2.4983	3.0488	3.0488	2.4983	2.5507	3.0918	3.0918	2.5507	4.7209	4.3859	4.3859	4.7209	6.1820	5.4231	5.1321	6.1820	5.1321	5.4231
H11	1.0927	2.1485	2.1485	2.7743	2.7743	4.1981	4.1981	5.2072	5.2072	1.7474		3.0488	2.4983	2.4983	3.0488	3.0918	2.5507	2.5507	3.0918	4.3859	4.7209	4.7209	4.3859	6.1820	5.1321	5.4231	6.1820	5.4231	5.1321
H12	2.1485	1.0926	2.7748	2.1483	4.1981	2.7751	5.2172	4.1954	6.6016	2.4983	3.0488		1.7474	3.0918	2.5507	2.4987	3.0491	4.7232	4.3881	3.0906	2.5497	5.1003	5.3911	4.8746	4.7494	4.4142	7.3696	6.7576	6.9812
H13	2.1485	1.0926	2.7748	2.1483	4.1981	2.7751	5.2172	4.1954	6.6016	3.0488	2.4983	1.7474		2.5507	3.0918	3.0491	2.4987	4.3881	4.7232	2.5497	3.0906	5.3911	5.1003	4.8746	4.4142	4.7494	7.3696	6.9812	6.7576
H14	2.1485	2.7748	1.0926	4.1981	2.1483	5.2172	2.7751	6.6016	4.1954	3.0488	2.4983	3.0918	2.5507		1.7474	4.7232	4.3881	2.4987	3.0491	5.1003	5.3911	3.0906	2.5497	7.3696	6.7576	6.9812	4.8746	4.7494	4.4142
H15	2.1485	2.7748	1.0926	4.1981	2.1483	5.2172	2.7751	6.6016	4.1954	2.4983	3.0488	2.5507	3.0918	1.7474		4.3881	4.7232	3.0491	2.4987	5.3911	5.1003	2.5497	3.0906	7.3696	6.9812	6.7576	4.8746	4.4142	4.7494
H16	2.7749	2.1489	4.1986	1.0928	5.2165	2.1479	6.6067	2.7641	7.7202	2.5507	3.0918	2.4987	3.0491	4.7232	4.3881		1.7473	5.3923	5.1014	3.0467	2.4963	6.7273	6.9504	3.7650	3.1202	2.5814	8.6760	7.6827	7.8801
H17	2.7749	2.1489	4.1986	1.0928	5.2165	2.1479	6.6067	2.7641	7.7202	3.0918	2.5507	3.0491	2.4987	4.3881	4.7232	1.7473		5.1014	5.3923	2.4963	3.0467	6.9504	6.7273	3.7650	2.5814	3.1202	8.6760	7.8801	7.6827
H18	2.7749	4.1986	2.1489	5.2165	1.0928	6.6067	2.1479	7.7202	2.7641	3.0918	2.5507	4.7232	4.3881	2.4987	3.0491	5.3923	5.1014		1.7473	6.7273	6.9504	3.0467	2.4963	8.6760	7.6827	7.8801	3.7650	3.1202	2.5814
H19	2.7749	4.1986	2.1489	5.2165	1.0928	6.6067	2.1479	7.7202	2.7641	2.5507	3.0918	4.3881	4.7232	3.0491	2.4987	5.1014	5.3923	1.7473		6.9504	6.7273	2.4963	3.0467	8.6760	7.8801	7.6827	3.7650	2.5814	3.1202
H20	4.1967	2.7733	5.2156	2.1466	6.6049	1.0916	7.7284	2.1512	9.0856	4.7209	4.3859	3.0906	2.5497	5.1003	5.3911	3.0467	2.4963	6.7273	6.9504		1.7460	7.8467	7.6500	2.4948	2.5118	3.0625	9.8918	9.3755	9.2103
H21	4.1967	2.7733	5.2156	2.1466	6.6049	1.0916	7.7284	2.1512	9.0856	4.3859	4.7209	2.5497	3.0906	5.3911	5.1003	2.4963	3.0467	6.9504	6.7273	1.7460		7.6500	7.8467	2.4948	3.0625	2.5118	9.8918	9.2103	9.3755
H22	4.1967	5.2156	2.7733	6.6049	2.1466	7.7284	1.0916	9.0856	2.1512	4.3859	4.7209	5.1003	5.3911	3.0906	2.5497	6.7273	6.9504	3.0467	2.4963	7.8467	7.6500		1.7460	9.8918	9.3755	9.2103	2.4948	2.5118	3.0625
H23	4.1967	5.2156	2.7733	6.6049	2.1466	7.7284	1.0916	9.0856	2.1512	4.7209	4.3859	5.3911	5.1003	2.5497	3.0906	6.9504	6.7273	2.4963	3.0467	7.6500	7.8467	1.7460		9.8918	9.2103	9.3755	2.4948	3.0625	2.5118
H24	6.0190	4.7188	7.2673	3.4913	8.5600	2.1746	9.8171	1.0885	11.0985	6.1820	6.1820	4.8746	4.8746	7.3696	7.3696	3.7650	3.7650	8.6760	8.6760	2.4948	2.4948	9.8918	9.8918		1.7596	1.7596	11.9769	11.2262	11.2262
H25	5.2478	4.2274	6.6370	2.8050	7.7600	2.1675	9.1235	1.0894	10.2827	5.4231	5.1321	4.7494	4.4142	6.7576	6.9812	3.1202	2.5814	7.6827	7.8801	2.5118	3.0625	9.3755	9.2103	1.7596		1.7581	11.2262	10.4136	10.2641
H26	5.2478	4.2274	6.6370	2.8050	7.7600	2.1675	9.1235	1.0894	10.2827	5.1321	5.4231	4.4142	4.7494	6.9812	6.7576	2.5814	3.1202	7.8801	7.6827	3.0625	2.5118	9.2103	9.3755	1.7596	1.7581		11.2262	10.2641	10.4136
H27	6.0190	7.2673	4.7188	8.5600	3.4913	9.8171	2.1746	11.0985	1.0885	6.1820	6.1820	7.3696	7.3696	4.8746	4.8746	8.6760	8.6760	3.7650	3.7650	9.8918	9.8918	2.4948	2.4948	11.9769	11.2262	11.2262		1.7596	1.7596
H28	5.2478	6.6370	4.2274	7.7600	2.8050	9.1235	2.1675	10.2827	1.0894	5.1321	5.4231	6.7576	6.9812	4.7494	4.4142	7.6827	7.8801	3.1202	2.5814	9.3755	9.2103	2.5118	3.0625	11.2262	10.4136	10.2641	1.7596		1.7581
H29	5.2478	6.6370	4.2274	7.7600	2.8050	9.1235	2.1675	10.2827	1.0894	5.4231	5.1321	6.9812	6.7576	4.4142	4.7494	7.8801	7.6827	2.5814	3.1202	9.2103	9.3755	3.0625	2.5118	11.2262	10.2641	10.4136	1.7596	1.7581

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.494	C1	C2	H12	109.226
C1	C2	H13	109.226	C1	C3	C5	113.494
C1	C3	H14	109.226	C1	C3	H15	109.226
C2	C1	C3	113.507	C2	C1	H10	109.223
C2	C1	H11	109.223	C2	C4	C6	113.544
C2	C4	H16	109.262	C2	C4	H17	109.262
C3	C1	H10	109.223	C3	C1	H11	109.223
C3	C5	C7	113.544	C3	C5	H18	109.262
C3	C5	H19	109.262	C4	C2	H12	109.224
C4	C2	H13	109.224	C4	C6	C8	113.025
C4	C6	H20	109.144	C4	C6	H21	109.144
C5	C3	H14	109.224	C5	C3	H15	109.224
C5	C7	C9	113.025	C5	C7	H22	109.144
C5	C7	H23	109.144	C6	C4	H16	109.175
C6	C4	H17	109.175	C6	C8	H24	111.587
C6	C8	H25	110.960	C6	C8	H26	110.960
C7	C5	H14	96.674	C7	C5	H15	96.674
C7	C9	H27	111.587	C7	C9	H28	110.960
C7	C9	H29	110.960	C8	C6	H20	109.540
C8	C6	H21	109.540	C9	C7	H22	109.540
C9	C7	H23	109.540	H10	C1	H11	106.182
H12	C2	H13	106.187	H14	C3	H15	106.187
H16	C4	H17	106.159	H18	C5	H19	106.159
H20	C6	H21	106.221	H22	C7	H23	106.221
H24	C8	H25	107.788	H24	C8	H26	107.788
H25	C8	H26	107.586	H27	C9	H28	107.788
H27	C9	H29	107.788	H28	C9	H29	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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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All results from a given calculation for C9H20 (Nonane)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)