CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-351.468214
Energy at 298.15K	-351.489847
HF Energy	-350.523623
Nuclear repulsion energy	439.507454

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2964	43.53
2	A₁	3020	2903	139.89
3	A₁	3019	2901	5.26
4	A₁	3014	2896	12.99
5	A₁	3005	2888	0.53
6	A₁	3003	2887	0.56
7	A₁	1584	1523	11.51
8	A₁	1579	1518	0.20
9	A₁	1569	1508	0.07
10	A₁	1562	1501	0.00
11	A₁	1559	1498	0.01
12	A₁	1474	1417	3.70
13	A₁	1421	1366	0.71
14	A₁	1407	1352	0.32
15	A₁	1338	1286	0.00
16	A₁	1163	1118	1.14
17	A₁	1049	1008	0.35
18	A₁	1016	976	0.48
19	A₁	1000	961	0.03
20	A₁	881	846	0.70
21	A₁	505	486	0.04
22	A₁	295	284	0.05
23	A₁	239	229	0.00
24	A₁	63	61	0.01
25	A₂	3086	2966	0.00
26	A₂	3062	2943	0.00
27	A₂	3043	2924	0.00
28	A₂	3028	2910	0.00
29	A₂	1578	1517	0.00
30	A₂	1386	1332	0.00
31	A₂	1370	1316	0.00
32	A₂	1355	1302	0.00
33	A₂	1279	1229	0.00
34	A₂	1097	1054	0.00
35	A₂	949	912	0.00
36	A₂	806	774	0.00
37	A₂	744	715	0.00
38	A₂	250	241	0.00
39	A₂	165	158	0.00
40	A₂	98	94	0.00
41	A₂	61	58	0.00
42	B₁	3087	2967	154.20
43	B₁	3071	2952	70.57
44	B₁	3053	2934	0.94
45	B₁	3034	2916	0.05
46	B₁	3026	2908	0.01
47	B₁	1578	1517	12.42
48	B₁	1382	1328	0.04
49	B₁	1376	1323	0.73
50	B₁	1319	1268	0.00
51	B₁	1250	1201	0.10
52	B₁	1028	988	0.61
53	B₁	871	837	0.97
54	B₁	764	734	1.54
55	B₁	737	708	7.57
56	B₁	250	241	0.00
57	B₁	156	150	0.00
58	B₁	120	115	0.00
59	B₁	39	37	0.00
60	B₂	3084	2964	28.75
61	B₂	3019	2902	5.53
62	B₂	3019	2901	29.19
63	B₂	3008	2891	0.34
64	B₂	3003	2886	0.01
65	B₂	1583	1522	1.29
66	B₂	1574	1513	0.90
67	B₂	1564	1503	0.23
68	B₂	1558	1498	0.00
69	B₂	1474	1416	2.34
70	B₂	1421	1366	0.68
71	B₂	1415	1360	0.30
72	B₂	1378	1324	0.39
73	B₂	1290	1240	0.31
74	B₂	1129	1085	12.74
75	B₂	1046	1005	0.01
76	B₂	1032	992	0.00
77	B₂	958	920	0.01
78	B₂	898	863	1.85
79	B₂	459	441	0.10
80	B₂	402	387	0.05
81	B₂	163	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60906.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 58537.4 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 QCISD/3-21G*

A	B	C
0.30247	0.01128	0.01108

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
C2	0.000	1.293	-0.494
C3	0.000	-1.293	-0.494
C4	0.000	2.586	0.369
C5	0.000	-2.586	0.369
C6	0.000	3.881	-0.492
C7	0.000	-3.881	-0.492
C8	0.000	5.166	0.384
C9	0.000	-5.166	0.384
H10	0.889	0.000	1.022
H11	-0.889	0.000	1.022
H12	0.889	1.293	-1.148
H13	-0.889	1.293	-1.148
H14	-0.889	-1.293	-1.148
H15	0.889	-1.293	-1.148
H16	0.889	2.586	1.022
H17	-0.889	2.586	1.022
H18	-0.889	-2.586	1.022
H19	0.889	-2.586	1.022
H20	-0.888	3.877	-1.145
H21	0.888	3.877	-1.145
H22	0.888	-3.877	-1.145
H23	-0.888	-3.877	-1.145
H24	0.000	6.071	-0.241
H25	-0.892	5.188	1.028
H26	0.892	5.188	1.028
H27	0.000	-6.071	-0.241
H28	0.892	-5.188	1.028
H29	-0.892	-5.188	1.028

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		1.5545	1.5545	2.5862	2.5862	3.9748	3.9748	5.1660	5.1660	1.1030	1.1030	2.1818	2.1818	2.1818	2.1818	2.8118	2.8118	2.8118	2.8118	4.2558	4.2558	4.2558	4.2558	6.1017	5.3053	5.3053	6.1017	5.3053	5.3053
C2	1.5545		2.5867	1.5544	3.9743	2.5872	5.1739	3.9709	6.5187	2.1818	2.1818	1.1030	1.1030	2.8120	2.8120	2.1820	2.1820	4.2592	4.2592	2.8087	2.8087	5.2865	5.2865	4.7845	4.2756	4.2756	7.3689	6.7172	6.7172
C3	1.5545	2.5867		3.9743	1.5544	5.1739	2.5872	6.5187	3.9709	2.1818	2.1818	2.8120	2.8120	1.1030	1.1030	4.2592	4.2592	2.1820	2.1820	5.2865	5.2865	2.8087	2.8087	7.3689	6.7172	6.7172	4.7845	4.2756	4.2756
C4	2.5862	1.5544	3.9743		5.1724	1.5545	6.5238	2.5798	7.7522	2.8115	2.8115	2.1818	2.1818	4.2591	4.2591	1.1030	1.1030	5.2888	5.2888	2.1787	2.1787	6.6975	6.6975	3.5379	2.8283	2.8283	8.6788	7.8529	7.8529
C5	2.5862	3.9743	1.5544	5.1724		6.5238	1.5545	7.7522	2.5798	2.8115	2.8115	4.2591	4.2591	2.1818	2.1818	5.2888	5.2888	1.1030	1.1030	6.6975	6.6975	2.1787	2.1787	8.6788	7.8529	7.8529	3.5379	2.8283	2.8283
C6	3.9748	2.5872	5.1739	1.5545	6.5238		7.7611	1.5556	9.0889	4.2592	4.2592	2.8130	2.8130	5.2904	5.2904	2.1814	2.1814	6.7011	6.7011	1.1020	1.1020	7.8357	7.8357	2.2050	2.1946	2.1946	9.9549	9.2383	9.2383
C7	3.9748	5.1739	2.5872	6.5238	1.5545	7.7611		9.0889	1.5556	4.2592	4.2592	5.2904	5.2904	2.8130	2.8130	6.7011	6.7011	2.1814	2.1814	7.8357	7.8357	1.1020	1.1020	9.9549	9.2383	9.2383	2.2050	2.1946	2.1946
C8	5.1660	3.9709	6.5187	2.5798	7.7522	1.5556	9.0889		10.3320	5.2805	5.2805	4.2582	4.2582	6.6976	6.6976	2.8021	2.8021	7.8291	7.8291	2.1879	2.1879	9.2145	9.2145	1.0999	1.1003	1.1003	11.2545	10.4123	10.4123
C9	5.1660	6.5187	3.9709	7.7522	2.5798	9.0889	1.5556	10.3320		5.2805	5.2805	6.6976	6.6976	4.2582	4.2582	7.8291	7.8291	2.8021	2.8021	9.2145	9.2145	2.1879	2.1879	11.2545	10.4123	10.4123	1.0999	1.1003	1.1003
H10	1.1030	2.1818	2.1818	2.8115	2.8115	4.2592	4.2592	5.2805	5.2805		1.7773	2.5256	3.0883	3.0883	2.5256	2.5863	3.1381	3.1381	2.5863	4.7837	4.4417	4.4417	4.7837	6.2644	5.4850	5.1880	6.2644	5.1880	5.4850
H11	1.1030	2.1818	2.1818	2.8115	2.8115	4.2592	4.2592	5.2805	5.2805	1.7773		3.0883	2.5256	2.5256	3.0883	3.1381	2.5863	2.5863	3.1381	4.4417	4.7837	4.7837	4.4417	6.2644	5.1880	5.4850	6.2644	5.4850	5.1880
H12	2.1818	1.1030	2.8120	2.1818	4.2591	2.8130	5.2904	4.2582	6.6976	2.5256	3.0883		1.7773	3.1384	2.5867	2.5260	3.0885	4.7874	4.4453	3.1356	2.5840	5.1706	5.4673	4.9436	4.8033	4.4612	7.4732	6.8368	7.0648
H13	2.1818	1.1030	2.8120	2.1818	4.2591	2.8130	5.2904	4.2582	6.6976	3.0883	2.5256	1.7773		2.5867	3.1384	3.0885	2.5260	4.4453	4.7874	2.5840	3.1356	5.4673	5.1706	4.9436	4.4612	4.8033	7.4732	7.0648	6.8368
H14	2.1818	2.8120	1.1030	4.2591	2.1818	5.2904	2.8130	6.6976	4.2582	3.0883	2.5256	3.1384	2.5867		1.7773	4.7874	4.4453	2.5260	3.0885	5.1706	5.4673	3.1356	2.5840	7.4732	6.8368	7.0648	4.9436	4.8033	4.4612
H15	2.1818	2.8120	1.1030	4.2591	2.1818	5.2904	2.8130	6.6976	4.2582	2.5256	3.0883	2.5867	3.1384	1.7773		4.4453	4.7874	3.0885	2.5260	5.4673	5.1706	2.5840	3.1356	7.4732	7.0648	6.8368	4.9436	4.4612	4.8033
H16	2.8118	2.1820	4.2592	1.1030	5.2888	2.1814	6.7011	2.8021	7.8291	2.5863	3.1381	2.5260	3.0885	4.7874	4.4453		1.7770	5.4694	5.1726	3.0854	2.5229	6.8174	7.0450	3.8118	3.1524	2.6017	8.7942	7.7743	7.9755
H17	2.8118	2.1820	4.2592	1.1030	5.2888	2.1814	6.7011	2.8021	7.8291	3.1381	2.5863	3.0885	2.5260	4.4453	4.7874	1.7770		5.1726	5.4694	2.5229	3.0854	7.0450	6.8174	3.8118	2.6017	3.1524	8.7942	7.9755	7.7743
H18	2.8118	4.2592	2.1820	5.2888	1.1030	6.7011	2.1814	7.8291	2.8021	3.1381	2.5863	4.7874	4.4453	2.5260	3.0885	5.4694	5.1726		1.7770	6.8174	7.0450	3.0854	2.5229	8.7942	7.7743	7.9755	3.8118	3.1524	2.6017
H19	2.8118	4.2592	2.1820	5.2888	1.1030	6.7011	2.1814	7.8291	2.8021	2.5863	3.1381	4.4453	4.7874	3.0885	2.5260	5.1726	5.4694	1.7770		7.0450	6.8174	2.5229	3.0854	8.7942	7.9755	7.7743	3.8118	2.6017	3.1524
H20	4.2558	2.8087	5.2865	2.1787	6.6975	1.1020	7.8357	2.1879	9.2145	4.7837	4.4417	3.1356	2.5840	5.1706	5.4673	3.0854	2.5229	6.8174	7.0450		1.7754	7.9552	7.7546	2.5336	2.5380	3.0996	10.0289	9.4905	9.3222
H21	4.2558	2.8087	5.2865	2.1787	6.6975	1.1020	7.8357	2.1879	9.2145	4.4417	4.7837	2.5840	3.1356	5.4673	5.1706	2.5229	3.0854	7.0450	6.8174	1.7754		7.7546	7.9552	2.5336	3.0996	2.5380	10.0289	9.3222	9.4905
H22	4.2558	5.2865	2.8087	6.6975	2.1787	7.8357	1.1020	9.2145	2.1879	4.4417	4.7837	5.1706	5.4673	3.1356	2.5840	6.8174	7.0450	3.0854	2.5229	7.9552	7.7546		1.7754	10.0289	9.4905	9.3222	2.5336	2.5380	3.0996
H23	4.2558	5.2865	2.8087	6.6975	2.1787	7.8357	1.1020	9.2145	2.1879	4.7837	4.4417	5.4673	5.1706	2.5840	3.1356	7.0450	6.8174	2.5229	3.0854	7.7546	7.9552	1.7754		10.0289	9.3222	9.4905	2.5336	3.0996	2.5380
H24	6.1017	4.7845	7.3689	3.5379	8.6788	2.2050	9.9549	1.0999	11.2545	6.2644	6.2644	4.9436	4.9436	7.4732	7.4732	3.8118	3.8118	8.7942	8.7942	2.5336	2.5336	10.0289	10.0289		1.7848	1.7848	12.1424	11.3655	11.3655
H25	5.3053	4.2756	6.7172	2.8283	7.8529	2.1946	9.2383	1.1003	10.4123	5.4850	5.1880	4.8033	4.4612	6.8368	7.0648	3.1524	2.6017	7.7743	7.9755	2.5380	3.0996	9.4905	9.3222	1.7848		1.7834	11.3655	10.5282	10.3760
H26	5.3053	4.2756	6.7172	2.8283	7.8529	2.1946	9.2383	1.1003	10.4123	5.1880	5.4850	4.4612	4.8033	7.0648	6.8368	2.6017	3.1524	7.9755	7.7743	3.0996	2.5380	9.3222	9.4905	1.7848	1.7834		11.3655	10.3760	10.5282
H27	6.1017	7.3689	4.7845	8.6788	3.5379	9.9549	2.2050	11.2545	1.0999	6.2644	6.2644	7.4732	7.4732	4.9436	4.9436	8.7942	8.7942	3.8118	3.8118	10.0289	10.0289	2.5336	2.5336	12.1424	11.3655	11.3655		1.7848	1.7848
H28	5.3053	6.7172	4.2756	7.8529	2.8283	9.2383	2.1946	10.4123	1.1003	5.1880	5.4850	6.8368	7.0648	4.8033	4.4612	7.7743	7.9755	3.1524	2.6017	9.4905	9.3222	2.5380	3.0996	11.3655	10.5282	10.3760	1.7848		1.7834
H29	5.3053	6.7172	4.2756	7.8529	2.8283	9.2383	2.1946	10.4123	1.1003	5.4850	5.1880	7.0648	6.8368	4.4612	4.8033	7.9755	7.7743	2.6017	3.1524	9.3222	9.4905	3.0996	2.5380	11.3655	10.3760	10.5282	1.7848	1.7834

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.582	C1	C2	H12	109.188
C1	C2	H13	109.188	C1	C3	C5	112.582
C1	C3	H14	109.188	C1	C3	H15	109.188
C2	C1	C3	112.605	C2	C1	H10	109.187
C2	C1	H11	109.187	C2	C4	C6	112.650
C2	C4	H16	109.212	C2	C4	H17	109.212
C3	C1	H10	109.187	C3	C1	H11	109.187
C3	C5	C7	112.650	C3	C5	H18	109.212
C3	C5	H19	109.212	C4	C2	H12	109.200
C4	C2	H13	109.200	C4	C6	C8	112.093
C4	C6	H20	109.006	C4	C6	H21	109.006
C5	C3	H14	109.200	C5	C3	H15	109.200
C5	C7	C9	112.093	C5	C7	H22	109.006
C5	C7	H23	109.006	C6	C4	H16	109.153
C6	C4	H17	109.153	C6	C8	H24	111.108
C6	C8	H25	110.263	C6	C8	H26	110.263
C7	C5	H14	96.229	C7	C5	H15	96.229
C7	C9	H27	111.108	C7	C9	H28	110.263
C7	C9	H29	110.263	C8	C6	H20	109.643
C8	C6	H21	109.643	C9	C7	H22	109.643
C9	C7	H23	109.643	H10	C1	H11	107.350
H12	C2	H13	107.346	H14	C3	H15	107.346
H16	C4	H17	107.318	H18	C5	H19	107.318
H20	C6	H21	107.327	H22	C7	H23	107.327
H24	C8	H25	108.431	H24	C8	H26	108.431
H25	C8	H26	108.266	H27	C9	H28	108.431
H27	C9	H29	108.431	H28	C9	H29	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)