CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-273.223745
Energy at 298.15K	-273.238730
HF Energy	-272.091555
Nuclear repulsion energy	328.734702

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3006	48.95
2	A₁	3160	2985	2.67
3	A₁	3118	2945	14.53
4	A₁	3106	2933	25.64
5	A₁	1546	1460	0.34
6	A₁	1509	1425	4.98
7	A₁	1361	1286	1.23
8	A₁	1301	1229	0.91
9	A₁	1178	1113	1.04
10	A₁	1038	980	0.06
11	A₁	959	906	0.96
12	A₁	907	856	0.87
13	A₁	836	790	0.01
14	A₁	771	729	0.84
15	A₁	400	378	0.01
16	A₂	3161	2985	0.00
17	A₂	3110	2938	0.00
18	A₂	1502	1419	0.00
19	A₂	1349	1275	0.00
20	A₂	1312	1240	0.00
21	A₂	1254	1185	0.00
22	A₂	1152	1088	0.00
23	A₂	999	943	0.00
24	A₂	964	910	0.00
25	A₂	539	509	0.00
26	A₂	138	130	0.00
27	B₁	3179	3003	29.03
28	B₁	3171	2995	9.67
29	B₁	3119	2946	54.21
30	B₁	1522	1438	3.99
31	B₁	1363	1287	0.08
32	B₁	1254	1185	2.00
33	B₁	1140	1077	0.07
34	B₁	1061	1002	0.01
35	B₁	985	930	0.78
36	B₁	932	880	0.58
37	B₁	807	762	0.35
38	B₁	444	419	0.00
39	B₂	3164	2989	1.96
40	B₂	3155	2980	59.05
41	B₂	3109	2937	35.87
42	B₂	1516	1432	1.18
43	B₂	1357	1282	1.05
44	B₂	1304	1232	0.05
45	B₂	1285	1214	0.85
46	B₂	1199	1133	0.29
47	B₂	1099	1038	0.04
48	B₂	987	932	0.32
49	B₂	850	803	1.63
50	B₂	776	733	0.03
51	B₂	330	312	0.13

Unscaled Zero Point Vibrational Energy (zpe) 39481.3 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 37290.1 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 MP2/6-31G(2df,p)

A	B	C
0.12415	0.10805	0.09335

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.382
C2	0.000	1.127	0.340
C3	0.000	-1.127	0.340
C4	1.243	0.778	-0.492
C5	-1.243	0.778	-0.492
C6	-1.243	-0.778	-0.492
C7	1.243	-0.778	-0.492
H8	-0.891	0.000	2.015
H9	0.891	0.000	2.015
H10	0.000	2.146	0.729
H11	0.000	-2.146	0.729
H12	2.146	1.169	-0.018
H13	-2.146	-1.169	-0.018
H14	2.146	-1.169	-0.018
H15	-2.146	1.169	-0.018
H16	1.191	-1.199	-1.497
H17	-1.191	1.199	-1.497
H18	1.191	1.199	-1.497
H19	-1.191	-1.199	-1.497

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5348	1.5348	2.3791	2.3791	2.3791	2.3791	1.0932	1.0932	2.2427	2.2427	2.8161	2.8161	2.8161	2.8161	3.3385	3.3385	3.3385	3.3385
C2	1.5348		2.2542	1.5361	1.5361	2.4220	2.4220	2.2066	2.2066	1.0904	3.2958	2.1762	3.1630	3.1630	2.1762	3.1947	2.1907	2.1907	3.1947
C3	1.5348	2.2542		2.4220	2.4220	1.5361	1.5361	2.2066	2.2066	3.2958	1.0904	3.1630	2.1762	2.1762	3.1630	2.1907	3.1947	3.1947	2.1907
C4	2.3791	1.5361	2.4220		2.4868	2.9332	1.5556	3.3827	2.6475	2.2152	3.4033	1.0920	3.9374	2.1974	3.4449	2.2188	2.6673	1.0919	3.2933
C5	2.3791	1.5361	2.4220	2.4868		1.5556	2.9332	2.6475	3.3827	2.2152	3.4033	3.4449	2.1974	3.9374	1.0920	3.2933	1.0919	2.6673	2.2188
C6	2.3791	2.4220	1.5361	2.9332	1.5556		2.4868	2.6475	3.3827	3.4033	2.2152	3.9374	1.0920	3.4449	2.1974	2.6673	2.2188	3.2933	1.0919
C7	2.3791	2.4220	1.5361	1.5556	2.9332	2.4868		3.3827	2.6475	3.4033	2.2152	2.1974	3.4449	1.0920	3.9374	1.0919	3.2933	2.2188	2.6673
H8	1.0932	2.2066	2.2066	3.3827	2.6475	2.6475	3.3827		1.7828	2.6552	2.6552	3.8370	2.6589	3.8370	2.6589	4.2553	3.7231	4.2553	3.7231
H9	1.0932	2.2066	2.2066	2.6475	3.3827	3.3827	2.6475	1.7828		2.6552	2.6552	2.6589	3.8370	2.6589	3.8370	3.7231	4.2553	3.7231	4.2553
H10	2.2427	1.0904	3.2958	2.2152	2.2152	3.4033	3.4033	2.6552	2.6552		4.2913	2.4736	4.0185	4.0185	2.4736	4.1909	2.6966	2.6966	4.1909
H11	2.2427	3.2958	1.0904	3.4033	3.4033	2.2152	2.2152	2.6552	2.6552	4.2913		4.0185	2.4736	2.4736	4.0185	2.6966	4.1909	4.1909	2.6966
H12	2.8161	2.1762	3.1630	1.0920	3.4449	3.9374	2.1974	3.8370	2.6589	2.4736	4.0185		4.8876	2.3373	4.2925	2.9512	3.6506	1.7617	4.3512
H13	2.8161	3.1630	2.1762	3.9374	2.1974	1.0920	3.4449	2.6589	3.8370	4.0185	2.4736	4.8876		4.2925	2.3373	3.6506	2.9512	4.3512	1.7617
H14	2.8161	3.1630	2.1762	2.1974	3.9374	3.4449	1.0920	3.8370	2.6589	4.0185	2.4736	2.3373	4.2925		4.8876	1.7617	4.3512	2.9512	3.6506
H15	2.8161	2.1762	3.1630	3.4449	1.0920	2.1974	3.9374	2.6589	3.8370	2.4736	4.0185	4.2925	2.3373	4.8876		4.3512	1.7617	3.6506	2.9512
H16	3.3385	3.1947	2.1907	2.2188	3.2933	2.6673	1.0919	4.2553	3.7231	4.1909	2.6966	2.9512	3.6506	1.7617	4.3512		3.3800	2.3985	2.3816
H17	3.3385	2.1907	3.1947	2.6673	1.0919	2.2188	3.2933	3.7231	4.2553	2.6966	4.1909	3.6506	2.9512	4.3512	1.7617	3.3800		2.3816	2.3985
H18	3.3385	2.1907	3.1947	1.0919	2.6673	3.2933	2.2188	4.2553	3.7231	2.6966	4.1909	1.7617	4.3512	2.9512	3.6506	2.3985	2.3816		3.3800
H19	3.3385	3.1947	2.1907	3.2933	2.2188	1.0919	2.6673	3.7231	4.2553	4.1909	2.6966	4.3512	1.7617	3.6506	2.9512	2.3816	2.3985	3.3800

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.563	C1	C2	C5	101.563
C1	C2	H10	116.341	C1	C3	C6	101.563
C1	C3	C7	101.563	C1	C3	H11	116.341
C2	C1	C3	94.507	C2	C1	H8	113.135
C2	C1	H9	113.135	C2	C4	C7	103.144
C2	C4	H12	110.665	C2	C4	H18	111.836
C2	C5	C6	103.144	C2	C5	H15	110.665
C2	C5	H17	111.836	C3	C1	H8	113.135
C3	C1	H9	113.135	C3	C6	C5	103.144
C3	C6	H13	110.665	C3	C6	H19	111.836
C3	C7	C4	103.144	C3	C7	H14	110.665
C3	C7	H16	111.836	C4	C2	C5	108.088
C4	C2	H10	113.931	C4	C7	H14	110.973
C4	C7	H16	112.705	C5	C2	H10	113.931
C5	C6	H13	110.973	C5	C6	H19	112.705
C6	C3	C7	108.088	C6	C3	H11	113.931
C6	C5	H15	110.973	C6	C5	H17	112.705
C7	C3	H11	113.931	C7	C4	H12	110.973
C7	C4	H18	112.705	H8	C1	H9	109.260
H12	C4	H18	107.546	H13	C6	H19	107.546
H14	C7	H16	107.546	H15	C5	H17	107.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/6-31G(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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All results from a given calculation for C7H12 (Norbornane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)