CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-348.842362
Energy at 298.15K	-348.863606
HF Energy	-348.360449
Nuclear repulsion energy	437.490704

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 MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3553	3158	5.10
2	A₁	3404	3026	26.79
3	A₁	3401	3023	13.55
4	A₁	3398	3020	0.12
5	A₁	3394	3017	0.00
6	A₁	3373	2998	2.27
7	A₁	1747	1553	0.23
8	A₁	1743	1549	0.33
9	A₁	1731	1539	0.18
10	A₁	1718	1527	0.11
11	A₁	1713	1523	0.03
12	A₁	1627	1446	0.00
13	A₁	1604	1426	0.02
14	A₁	1538	1367	0.00
15	A₁	1434	1275	0.05
16	A₁	1275	1133	0.77
17	A₁	1190	1058	0.06
18	A₁	1157	1028	0.00
19	A₁	1144	1017	0.42
20	A₁	1003	891	0.82
21	A₁	521	463	0.04
22	A₁	307	273	0.05
23	A₁	253	225	0.01
24	A₁	66	59	0.01
25	A₂	3554	3159	0.00
26	A₂	3521	3130	0.00
27	A₂	3513	3122	0.00
28	A₂	3504	3115	0.00
29	A₂	1738	1545	0.00
30	A₂	1482	1318	0.00
31	A₂	1475	1311	0.00
32	A₂	1454	1293	0.00
33	A₂	1381	1228	0.00
34	A₂	1168	1039	0.00
35	A₂	1010	898	0.00
36	A₂	860	765	0.00
37	A₂	794	706	0.00
38	A₂	242	215	0.00
39	A₂	160	143	0.00
40	A₂	96	85	0.00
41	A₂	62	55	0.00
42	B₁	3554	3159	10.64
43	B₁	3523	3131	34.95
44	B₁	3517	3126	0.51
45	B₁	3508	3118	0.02
46	B₁	3502	3113	0.00
47	B₁	1738	1545	2.77
48	B₁	1481	1317	0.03
49	B₁	1474	1310	0.05
50	B₁	1421	1263	0.03
51	B₁	1352	1202	0.11
52	B₁	1095	973	0.39
53	B₁	928	825	0.70
54	B₁	816	725	1.23
55	B₁	786	699	7.28
56	B₁	242	216	0.00
57	B₁	152	135	0.00
58	B₁	118	105	0.00
59	B₁	39	34	0.00
60	B₂	3553	3158	2.38
61	B₂	3404	3026	0.01
62	B₂	3400	3022	0.00
63	B₂	3396	3019	0.01
64	B₂	3373	2998	5.77
65	B₂	1747	1553	0.00
66	B₂	1738	1545	0.00
67	B₂	1724	1532	0.07
68	B₂	1714	1524	0.35
69	B₂	1627	1446	0.75
70	B₂	1618	1438	0.97
71	B₂	1578	1402	3.27
72	B₂	1488	1322	6.88
73	B₂	1381	1228	31.32
74	B₂	1236	1098	0.02
75	B₂	1186	1054	0.00
76	B₂	1182	1051	0.01
77	B₂	1116	992	0.03
78	B₂	1007	895	1.52
79	B₂	479	426	0.07
80	B₂	417	371	0.08
81	B₂	169	151	0.00

Unscaled Zero Point Vibrational Energy (zpe) 68040.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 60481.0 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 MP2=FULL/STO-3G

A	B	C
0.30047	0.01118	0.01098

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.377
C2	0.000	1.299	-0.494
C3	0.000	-1.299	-0.494
C4	0.000	2.597	0.377
C5	0.000	-2.597	0.377
C6	0.000	3.896	-0.494
C7	0.000	-3.896	-0.494
C8	0.000	5.191	0.375
C9	0.000	-5.191	0.375
H10	0.891	0.000	1.034
H11	-0.891	0.000	1.034
H12	0.891	1.299	-1.151
H13	-0.891	1.299	-1.151
H14	-0.891	-1.299	-1.151
H15	0.891	-1.299	-1.151
H16	0.891	2.598	1.034
H17	-0.891	2.598	1.034
H18	-0.891	-2.598	1.034
H19	0.891	-2.598	1.034
H20	-0.890	3.896	-1.151
H21	0.890	3.896	-1.151
H22	0.890	-3.896	-1.151
H23	-0.890	-3.896	-1.151
H24	0.000	6.090	-0.264
H25	-0.893	5.227	1.022
H26	0.893	5.227	1.022
H27	0.000	-6.090	-0.264
H28	0.893	-5.227	1.022
H29	-0.893	-5.227	1.022

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		1.5638	1.5638	2.5975	2.5975	3.9923	3.9923	5.1908	5.1908	1.1069	1.1069	2.1944	2.1944	2.1944	2.1944	2.8240	2.8240	2.8240	2.8240	4.2782	4.2782	4.2782	4.2782	6.1239	5.3420	5.3420	6.1239	5.3420	5.3420
C2	1.5638		2.5975	1.5636	3.9924	2.5974	5.1949	3.9879	6.5475	2.1944	2.1944	1.1069	1.1069	2.8236	2.8236	2.1946	2.1946	4.2794	4.2794	2.8228	2.8228	5.3109	5.3109	4.7970	4.3043	4.3043	7.3926	6.7589	6.7589
C3	1.5638	2.5975		3.9924	1.5636	5.1949	2.5974	6.5475	3.9879	2.1944	2.1944	2.8236	2.8236	1.1069	1.1069	4.2794	4.2794	2.1946	2.1946	5.3109	5.3109	2.8228	2.8228	7.3926	6.7589	6.7589	4.7970	4.3043	4.3043
C4	2.5975	1.5636	3.9924		5.1949	1.5636	6.5517	2.5934	7.7883	2.8235	2.8235	2.1943	2.1943	4.2789	4.2789	1.1069	1.1069	5.3121	5.3121	2.1937	2.1937	6.7296	6.7296	3.5511	2.8512	2.8512	8.7113	7.9018	7.9018
C5	2.5975	3.9924	1.5636	5.1949		6.5517	1.5636	7.7883	2.5934	2.8235	2.8235	4.2789	4.2789	2.1943	2.1943	5.3121	5.3121	1.1069	1.1069	6.7296	6.7296	2.1937	2.1937	8.7113	7.9018	7.9018	3.5511	2.8512	2.8512
C6	3.9923	2.5974	5.1949	1.5636	6.5517		7.7923	1.5592	9.1285	4.2788	4.2788	2.8234	2.8234	5.3116	5.3116	2.1939	2.1939	6.7307	6.7307	1.1067	1.1067	7.8700	7.8700	2.2061	2.2060	2.2060	9.9891	9.2914	9.2914
C7	3.9923	5.1949	2.5974	6.5517	1.5636	7.7923		9.1285	1.5592	4.2788	4.2788	5.3116	5.3116	2.8234	2.8234	6.7307	6.7307	2.1939	2.1939	7.8700	7.8700	1.1067	1.1067	9.9891	9.2914	9.2914	2.2061	2.2060	2.2060
C8	5.1908	3.9879	6.5475	2.5934	7.7883	1.5592	9.1285		10.3817	5.3078	5.3078	4.2744	4.2744	6.7259	6.7259	2.8196	2.8196	7.8673	7.8673	2.1908	2.1908	9.2566	9.2566	1.1035	1.1034	1.1034	11.2992	10.4762	10.4762
C9	5.1908	6.5475	3.9879	7.7883	2.5934	9.1285	1.5592	10.3817		5.3078	5.3078	6.7259	6.7259	4.2744	4.2744	7.8673	7.8673	2.8196	2.8196	9.2566	9.2566	2.1908	2.1908	11.2992	10.4762	10.4762	1.1035	1.1034	1.1034
H10	1.1069	2.1944	2.1944	2.8235	2.8235	4.2788	4.2788	5.3078	5.3078		1.7812	2.5423	3.1042	3.1042	2.5423	2.5980	3.1500	3.1500	2.5980	4.8087	4.4667	4.4667	4.8087	6.2905	5.5232	5.2272	6.2905	5.2272	5.5232
H11	1.1069	2.1944	2.1944	2.8235	2.8235	4.2788	4.2788	5.3078	5.3078	1.7812		3.1042	2.5423	2.5423	3.1042	3.1500	2.5980	2.5980	3.1500	4.4667	4.8087	4.8087	4.4667	6.2905	5.2272	5.5232	6.2905	5.5232	5.2272
H12	2.1944	1.1069	2.8236	2.1943	4.2789	2.8234	5.3116	4.2744	6.7259	2.5423	3.1042		1.7812	3.1496	2.5976	2.5425	3.1043	4.8098	4.4678	3.1489	2.5968	5.1944	5.4913	4.9536	4.8307	4.4892	7.4952	6.8782	7.1058
H13	2.1944	1.1069	2.8236	2.1943	4.2789	2.8234	5.3116	4.2744	6.7259	3.1042	2.5423	1.7812		2.5976	3.1496	3.1043	2.5425	4.4678	4.8098	2.5968	3.1489	5.4913	5.1944	4.9536	4.4892	4.8307	7.4952	7.1058	6.8782
H14	2.1944	2.8236	1.1069	4.2789	2.1943	5.3116	2.8234	6.7259	4.2744	3.1042	2.5423	3.1496	2.5976		1.7812	4.8098	4.4678	2.5425	3.1043	5.1944	5.4913	3.1489	2.5968	7.4952	6.8782	7.1058	4.9536	4.8307	4.4892
H15	2.1944	2.8236	1.1069	4.2789	2.1943	5.3116	2.8234	6.7259	4.2744	2.5423	3.1042	2.5976	3.1496	1.7812		4.4678	4.8098	3.1043	2.5425	5.4913	5.1944	2.5968	3.1489	7.4952	7.1058	6.8782	4.9536	4.4892	4.8307
H16	2.8240	2.1946	4.2794	1.1069	5.3121	2.1939	6.7307	2.8196	7.8673	2.5980	3.1500	2.5425	3.1043	4.8098	4.4678		1.7811	5.4929	5.1961	3.1033	2.5414	6.8514	7.0791	3.8307	3.1773	2.6292	8.8298	7.8252	8.0260
H17	2.8240	2.1946	4.2794	1.1069	5.3121	2.1939	6.7307	2.8196	7.8673	3.1500	2.5980	3.1043	2.5425	4.4678	4.8098	1.7811		5.1961	5.4929	2.5414	3.1033	7.0791	6.8514	3.8307	2.6292	3.1773	8.8298	8.0260	7.8252
H18	2.8240	4.2794	2.1946	5.3121	1.1069	6.7307	2.1939	7.8673	2.8196	3.1500	2.5980	4.8098	4.4678	2.5425	3.1043	5.4929	5.1961		1.7811	6.8514	7.0791	3.1033	2.5414	8.8298	7.8252	8.0260	3.8307	3.1773	2.6292
H19	2.8240	4.2794	2.1946	5.3121	1.1069	6.7307	2.1939	7.8673	2.8196	2.5980	3.1500	4.4678	4.8098	3.1043	2.5425	5.1961	5.4929	1.7811		7.0791	6.8514	2.5414	3.1033	8.8298	8.0260	7.8252	3.8307	2.6292	3.1773
H20	4.2782	2.8228	5.3109	2.1937	6.7296	1.1067	7.8700	2.1908	9.2566	4.8087	4.4667	3.1489	2.5968	5.1944	5.4913	3.1033	2.5414	6.8514	7.0791		1.7809	7.9921	7.7912	2.5290	2.5481	3.1105	10.0646	9.5460	9.3779
H21	4.2782	2.8228	5.3109	2.1937	6.7296	1.1067	7.8700	2.1908	9.2566	4.4667	4.8087	2.5968	3.1489	5.4913	5.1944	2.5414	3.1033	7.0791	6.8514	1.7809		7.7912	7.9921	2.5290	3.1105	2.5481	10.0646	9.3779	9.5460
H22	4.2782	5.3109	2.8228	6.7296	2.1937	7.8700	1.1067	9.2566	2.1908	4.4667	4.8087	5.1944	5.4913	3.1489	2.5968	6.8514	7.0791	3.1033	2.5414	7.9921	7.7912		1.7809	10.0646	9.5460	9.3779	2.5290	2.5481	3.1105
H23	4.2782	5.3109	2.8228	6.7296	2.1937	7.8700	1.1067	9.2566	2.1908	4.8087	4.4667	5.4913	5.1944	2.5968	3.1489	7.0791	6.8514	2.5414	3.1033	7.7912	7.9921	1.7809		10.0646	9.3779	9.5460	2.5290	3.1105	2.5481
H24	6.1239	4.7970	7.3926	3.5511	8.7113	2.2061	9.9891	1.1035	11.2992	6.2905	6.2905	4.9536	4.9536	7.4952	7.4952	3.8307	3.8307	8.8298	8.8298	2.5290	2.5290	10.0646	10.0646		1.7878	1.7878	12.1805	11.4252	11.4252
H25	5.3420	4.3043	6.7589	2.8512	7.9018	2.2060	9.2914	1.1034	10.4762	5.5232	5.2272	4.8307	4.4892	6.8782	7.1058	3.1773	2.6292	7.8252	8.0260	2.5481	3.1105	9.5460	9.3779	1.7878		1.7869	11.4252	10.6059	10.4543
H26	5.3420	4.3043	6.7589	2.8512	7.9018	2.2060	9.2914	1.1034	10.4762	5.2272	5.5232	4.4892	4.8307	7.1058	6.8782	2.6292	3.1773	8.0260	7.8252	3.1105	2.5481	9.3779	9.5460	1.7878	1.7869		11.4252	10.4543	10.6059
H27	6.1239	7.3926	4.7970	8.7113	3.5511	9.9891	2.2061	11.2992	1.1035	6.2905	6.2905	7.4952	7.4952	4.9536	4.9536	8.8298	8.8298	3.8307	3.8307	10.0646	10.0646	2.5290	2.5290	12.1805	11.4252	11.4252		1.7878	1.7878
H28	5.3420	6.7589	4.3043	7.9018	2.8512	9.2914	2.2060	10.4762	1.1034	5.2272	5.5232	6.8782	7.1058	4.8307	4.4892	7.8252	8.0260	3.1773	2.6292	9.5460	9.3779	2.5481	3.1105	11.4252	10.6059	10.4543	1.7878		1.7869
H29	5.3420	6.7589	4.3043	7.9018	2.8512	9.2914	2.2060	10.4762	1.1034	5.5232	5.2272	7.1058	6.8782	4.4892	4.8307	8.0260	7.8252	2.6292	3.1773	9.3779	9.5460	3.1105	2.5481	11.4252	10.4543	10.6059	1.7878	1.7869

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.312	C1	C2	H12	109.315
C1	C2	H13	109.315	C1	C3	C5	112.312
C1	C3	H14	109.315	C1	C3	H15	109.315
C2	C1	C3	112.310	C2	C1	H10	109.313
C2	C1	H11	109.313	C2	C4	C6	112.316
C2	C4	H16	109.339	C2	C4	H17	109.339
C3	C1	H10	109.313	C3	C1	H11	109.313
C3	C5	C7	112.316	C3	C5	H18	109.339
C3	C5	H19	109.339	C4	C2	H12	109.311
C4	C2	H13	109.311	C4	C6	C8	112.291
C4	C6	H20	109.283	C4	C6	H21	109.283
C5	C3	H14	109.311	C5	C3	H15	109.311
C5	C7	C9	112.291	C5	C7	H22	109.283
C5	C7	H23	109.283	C6	C4	H16	109.285
C6	C4	H17	109.285	C6	C8	H24	110.727
C6	C8	H25	110.723	C6	C8	H26	110.723
C7	C5	H14	95.955	C7	C5	H15	95.955
C7	C9	H27	110.727	C7	C9	H28	110.723
C7	C9	H29	110.723	C8	C6	H20	109.350
C8	C6	H21	109.350	C9	C7	H22	109.350
C9	C7	H23	109.350	H10	C1	H11	107.142
H12	C2	H13	107.141	H14	C3	H15	107.141
H16	C4	H17	107.139	H18	C5	H19	107.139
H20	C6	H21	107.147	H22	C7	H23	107.147
H24	C8	H25	108.215	H24	C8	H26	108.215
H25	C8	H26	108.138	H27	C9	H28	108.215
H27	C9	H29	108.215	H28	C9	H29	108.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)