CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-271.136808
Energy at 298.15K	-271.152018
Nuclear repulsion energy	325.956906

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	2995	27.22
2	A₁	3215	2992	41.25
3	A₁	3164	2944	4.87
4	A₁	3155	2936	34.37
5	A₁	1638	1524	0.70
6	A₁	1603	1491	7.80
7	A₁	1424	1325	3.17
8	A₁	1361	1267	1.32
9	A₁	1245	1158	1.61
10	A₁	1039	967	0.01
11	A₁	958	892	1.67
12	A₁	912	849	1.13
13	A₁	852	793	0.14
14	A₁	792	737	1.14
15	A₁	428	399	0.03
16	A₂	3187	2965	0.00
17	A₂	3148	2930	0.00
18	A₂	1601	1489	0.00
19	A₂	1413	1315	0.00
20	A₂	1387	1290	0.00
21	A₂	1324	1232	0.00
22	A₂	1219	1134	0.00
23	A₂	1023	952	0.00
24	A₂	996	927	0.00
25	A₂	578	537	0.00
26	A₂	156	145	0.00
27	B₁	3213	2989	46.22
28	B₁	3206	2983	0.77
29	B₁	3161	2941	65.96
30	B₁	1617	1504	6.39
31	B₁	1435	1335	0.41
32	B₁	1308	1217	3.75
33	B₁	1209	1125	0.29
34	B₁	1101	1024	0.47
35	B₁	995	926	0.39
36	B₁	906	843	0.91
37	B₁	845	786	0.51
38	B₁	464	431	0.00
39	B₂	3209	2986	58.75
40	B₂	3192	2970	7.12
41	B₂	3149	2930	41.90
42	B₂	1612	1500	2.82
43	B₂	1430	1330	4.96
44	B₂	1388	1292	0.47
45	B₂	1355	1261	0.89
46	B₂	1249	1162	0.15
47	B₂	1157	1076	0.54
48	B₂	1015	944	0.67
49	B₂	839	780	2.95
50	B₂	800	744	0.08
51	B₂	348	323	0.10

Unscaled Zero Point Vibrational Energy (zpe) 40616.4 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 37793.6 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 CID/3-21G*

A	B	C
0.12137	0.10624	0.09179

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

Geometric Data calculated at CID/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.402
C2	0.000	1.143	0.348
C3	0.000	-1.143	0.348
C4	1.255	0.788	-0.499
C5	-1.255	0.788	-0.499
C6	-1.255	-0.788	-0.499
C7	1.255	-0.788	-0.499
H8	-0.894	0.000	2.026
H9	0.894	0.000	2.026
H10	0.000	2.158	0.737
H11	0.000	-2.158	0.737
H12	2.160	1.173	-0.027
H13	-2.160	-1.173	-0.027
H14	2.160	-1.173	-0.027
H15	-2.160	1.173	-0.027
H16	1.189	-1.202	-1.505
H17	-1.189	1.202	-1.505
H18	1.189	1.202	-1.505
H19	-1.189	-1.202	-1.505

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5545	1.5545	2.4107	2.4107	2.4107	2.4107	1.0903	1.0903	2.2580	2.2580	2.8425	2.8425	2.8425	2.8425	3.3632	3.3632	3.3632	3.3632
C2	1.5545		2.2854	1.5552	1.5552	2.4541	2.4541	2.2184	2.2184	1.0870	3.3233	2.1920	3.1884	3.1884	2.1920	3.2167	2.2027	2.2027	3.2167
C3	1.5545	2.2854		2.4541	2.4541	1.5552	1.5552	2.2184	2.2184	3.3233	1.0870	3.1884	2.1920	2.1920	3.1884	2.2027	3.2167	3.2167	2.2027
C4	2.4107	1.5552	2.4541		2.5101	2.9644	1.5769	3.4085	2.6702	2.2312	3.4327	1.0906	3.9661	2.2110	3.4685	2.2314	2.6753	1.0897	3.3090
C5	2.4107	1.5552	2.4541	2.5101		1.5769	2.9644	2.6702	3.4085	2.2312	3.4327	3.4685	2.2110	3.9661	1.0906	3.3090	1.0897	2.6753	2.2314
C6	2.4107	2.4541	1.5552	2.9644	1.5769		2.5101	2.6702	3.4085	3.4327	2.2312	3.9661	1.0906	3.4685	2.2110	2.6753	2.2314	3.3090	1.0897
C7	2.4107	2.4541	1.5552	1.5769	2.9644	2.5101		3.4085	2.6702	3.4327	2.2312	2.2110	3.4685	1.0906	3.9661	1.0897	3.3090	2.2314	2.6753
H8	1.0903	2.2184	2.2184	3.4085	2.6702	2.6702	3.4085		1.7879	2.6680	2.6680	3.8617	2.6816	3.8617	2.6816	4.2726	3.7421	4.2726	3.7421
H9	1.0903	2.2184	2.2184	2.6702	3.4085	3.4085	2.6702	1.7879		2.6680	2.6680	2.6816	3.8617	2.6816	3.8617	3.7421	4.2726	3.7421	4.2726
H10	2.2580	1.0870	3.3233	2.2312	2.2312	3.4327	3.4327	2.6680	2.6680		4.3157	2.4932	4.0423	4.0423	2.4932	4.2108	2.7117	2.7117	4.2108
H11	2.2580	3.3233	1.0870	3.4327	3.4327	2.2312	2.2312	2.6680	2.6680	4.3157		4.0423	2.4932	2.4932	4.0423	2.7117	4.2108	4.2108	2.7117
H12	2.8425	2.1920	3.1884	1.0906	3.4685	3.9661	2.2110	3.8617	2.6816	2.4932	4.0423		4.9150	2.3459	4.3191	2.9614	3.6608	1.7690	4.3637
H13	2.8425	3.1884	2.1920	3.9661	2.2110	1.0906	3.4685	2.6816	3.8617	4.0423	2.4932	4.9150		4.3191	2.3459	3.6608	2.9614	4.3637	1.7690
H14	2.8425	3.1884	2.1920	2.2110	3.9661	3.4685	1.0906	3.8617	2.6816	4.0423	2.4932	2.3459	4.3191		4.9150	1.7690	4.3637	2.9614	3.6608
H15	2.8425	2.1920	3.1884	3.4685	1.0906	2.2110	3.9661	2.6816	3.8617	2.4932	4.0423	4.3191	2.3459	4.9150		4.3637	1.7690	3.6608	2.9614
H16	3.3632	3.2167	2.2027	2.2314	3.3090	2.6753	1.0897	4.2726	3.7421	4.2108	2.7117	2.9614	3.6608	1.7690	4.3637		3.3820	2.4046	2.3783
H17	3.3632	2.2027	3.2167	2.6753	1.0897	2.2314	3.3090	3.7421	4.2726	2.7117	4.2108	3.6608	2.9614	4.3637	1.7690	3.3820		2.3783	2.4046
H18	3.3632	2.2027	3.2167	1.0897	2.6753	3.3090	2.2314	4.2726	3.7421	2.7117	4.2108	1.7690	4.3637	2.9614	3.6608	2.4046	2.3783		3.3820
H19	3.3632	3.2167	2.2027	3.3090	2.2314	1.0897	2.6753	3.7421	4.2726	4.2108	2.7117	4.3637	1.7690	3.6608	2.9614	2.3783	2.4046	3.3820

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.651	C1	C2	C5	101.651
C1	C2	H10	116.360	C1	C3	C6	101.651
C1	C3	C7	101.651	C1	C3	H11	116.360
C2	C1	C3	94.628	C2	C1	H8	112.840
C2	C1	H9	112.840	C2	C4	C7	103.165
C2	C4	H12	110.660	C2	C4	H18	111.569
C2	C5	C6	103.165	C2	C5	H15	110.660
C2	C5	H17	111.569	C3	C1	H8	112.840
C3	C1	H9	112.840	C3	C6	C5	103.165
C3	C6	H13	110.660	C3	C6	H19	111.569
C3	C7	C4	103.165	C3	C7	H14	110.660
C3	C7	H16	111.569	C4	C2	C5	107.614
C4	C2	H10	114.050	C4	C7	H14	110.642
C4	C7	H16	112.317	C5	C2	H10	114.050
C5	C6	H13	110.642	C5	C6	H19	112.317
C6	C3	C7	107.614	C6	C3	H11	114.050
C6	C5	H15	110.642	C6	C5	H17	112.317
C7	C3	H11	114.050	C7	C4	H12	110.642
C7	C4	H18	112.317	H8	C1	H9	110.146
H12	C4	H18	108.451	H13	C6	H19	108.451
H14	C7	H16	108.451	H15	C5	H17	108.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: CID/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 C7H12 (Norbornane)

using model chemistry: CID/3-21G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)