CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-45.836375
Energy at 298.15K	-45.851207
Nuclear repulsion energy	173.997620

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3026	145.73
2	A₁	3099	2995	6.02
3	A₁	3054	2951	5.14
4	A₁	3051	2948	82.53
5	A₁	1548	1495	0.61
6	A₁	1521	1469	7.86
7	A₁	1355	1309	1.05
8	A₁	1289	1246	1.73
9	A₁	1161	1122	1.44
10	A₁	1012	977	0.02
11	A₁	923	892	4.20
12	A₁	879	849	3.04
13	A₁	822	794	0.03
14	A₁	754	729	1.28
15	A₁	393	379	0.02
16	A₂	3103	2998	0.00
17	A₂	3039	2936	0.00
18	A₂	1514	1463	0.00
19	A₂	1325	1281	0.00
20	A₂	1277	1234	0.00
21	A₂	1245	1203	0.00
22	A₂	1137	1098	0.00
23	A₂	971	938	0.00
24	A₂	970	937	0.00
25	A₂	540	522	0.00
26	A₂	143	139	0.00
27	B₁	3135	3029	84.76
28	B₁	3122	3017	16.22
29	B₁	3050	2948	128.81
30	B₁	1529	1478	6.30
31	B₁	1352	1306	0.00
32	B₁	1255	1212	6.14
33	B₁	1127	1089	0.17
34	B₁	1051	1016	0.40
35	B₁	980	947	0.62
36	B₁	883	853	2.27
37	B₁	819	791	0.85
38	B₁	434	420	0.02
39	B₂	3109	3005	0.57
40	B₂	3081	2978	137.28
41	B₂	3038	2936	69.32
42	B₂	1525	1474	2.61
43	B₂	1363	1317	3.02
44	B₂	1302	1258	0.50
45	B₂	1276	1233	0.14
46	B₂	1181	1141	0.48
47	B₂	1060	1024	0.56
48	B₂	964	932	0.89
49	B₂	804	777	4.92
50	B₂	753	728	0.17
51	B₂	308	298	0.15

Unscaled Zero Point Vibrational Energy (zpe) 38877.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 37566.9 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/CEP-31G

A	B	C
0.11734	0.10207	0.08809

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.424
C2	0.000	1.162	0.350
C3	0.000	-1.162	0.350
C4	1.284	0.803	-0.506
C5	-1.284	0.803	-0.506
C6	-1.284	-0.803	-0.506
C7	1.284	-0.803	-0.506
H8	-0.911	0.000	2.063
H9	0.911	0.000	2.063
H10	0.000	2.201	0.744
H11	0.000	-2.201	0.744
H12	2.205	1.199	-0.022
H13	-2.205	-1.199	-0.022
H14	2.205	-1.199	-0.022
H15	-2.205	1.199	-0.022
H16	1.220	-1.226	-1.532
H17	-1.220	1.226	-1.532
H18	1.220	1.226	-1.532
H19	-1.220	-1.226	-1.532

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5823	1.5823	2.4534	2.4534	2.4534	2.4534	1.1123	1.1123	2.3036	2.3036	2.8961	2.8961	2.8961	2.8961	3.4253	3.4253	3.4253	3.4253
C2	1.5823		2.3238	1.5847	1.5847	2.4984	2.4984	2.2612	2.2612	1.1113	3.3859	2.2360	3.2512	3.2512	2.2360	3.2763	2.2442	2.2442	3.2763
C3	1.5823	2.3238		2.4984	2.4984	1.5847	1.5847	2.2612	2.2612	3.3859	1.1113	3.2512	2.2360	2.2360	3.2512	2.2442	3.2763	3.2763	2.2442
C4	2.4534	1.5847	2.4984		2.5685	3.0289	1.6054	3.4729	2.7172	2.2732	3.4977	1.1129	4.0512	2.2555	3.5445	2.2744	2.7395	1.1120	3.3825
C5	2.4534	1.5847	2.4984	2.5685		1.6054	3.0289	2.7172	3.4729	2.2732	3.4977	3.5445	2.2555	4.0512	1.1129	3.3825	1.1120	2.7395	2.2744
C6	2.4534	2.4984	1.5847	3.0289	1.6054		2.5685	2.7172	3.4729	3.4977	2.2732	4.0512	1.1129	3.5445	2.2555	2.7395	2.2744	3.3825	1.1120
C7	2.4534	2.4984	1.5847	1.6054	3.0289	2.5685		3.4729	2.7172	3.4977	2.2732	2.2555	3.5445	1.1129	4.0512	1.1120	3.3825	2.2744	2.7395
H8	1.1123	2.2612	2.2612	3.4729	2.7172	2.7172	3.4729		1.8213	2.7226	2.7226	3.9353	2.7306	3.9353	2.7306	4.3554	3.8111	4.3554	3.8111
H9	1.1123	2.2612	2.2612	2.7172	3.4729	3.4729	2.7172	1.8213		2.7226	2.7226	2.7306	3.9353	2.7306	3.9353	3.8111	4.3554	3.8111	4.3554
H10	2.3036	1.1113	3.3859	2.2732	2.2732	3.4977	3.4977	2.7226	2.7226		4.4019	2.5399	4.1236	4.1236	2.5399	4.2913	2.7608	2.7608	4.2913
H11	2.3036	3.3859	1.1113	3.4977	3.4977	2.2732	2.2732	2.7226	2.7226	4.4019		4.1236	2.5399	2.5399	4.1236	2.7608	4.2913	4.2913	2.7608
H12	2.8961	2.2360	3.2512	1.1129	3.5445	4.0512	2.2555	3.9353	2.7306	2.5399	4.1236		5.0188	2.3973	4.4092	3.0216	3.7433	1.8033	4.4599
H13	2.8961	3.2512	2.2360	4.0512	2.2555	1.1129	3.5445	2.7306	3.9353	4.1236	2.5399	5.0188		4.4092	2.3973	3.7433	3.0216	4.4599	1.8033
H14	2.8961	3.2512	2.2360	2.2555	4.0512	3.5445	1.1129	3.9353	2.7306	4.1236	2.5399	2.3973	4.4092		5.0188	1.8033	4.4599	3.0216	3.7433
H15	2.8961	2.2360	3.2512	3.5445	1.1129	2.2555	4.0512	2.7306	3.9353	2.5399	4.1236	4.4092	2.3973	5.0188		4.4599	1.8033	3.7433	3.0216
H16	3.4253	3.2763	2.2442	2.2744	3.3825	2.7395	1.1120	4.3554	3.8111	4.2913	2.7608	3.0216	3.7433	1.8033	4.4599		3.4594	2.4520	2.4404
H17	3.4253	2.2442	3.2763	2.7395	1.1120	2.2744	3.3825	3.8111	4.3554	2.7608	4.2913	3.7433	3.0216	4.4599	1.8033	3.4594		2.4404	2.4520
H18	3.4253	2.2442	3.2763	1.1120	2.7395	3.3825	2.2744	4.3554	3.8111	2.7608	4.2913	1.8033	4.4599	3.0216	3.7433	2.4520	2.4404		3.4594
H19	3.4253	3.2763	2.2442	3.3825	2.2744	1.1120	2.7395	3.8111	4.3554	4.2913	2.7608	4.4599	1.8033	3.7433	3.0216	2.4404	2.4520	3.4594

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.553	C1	C2	C5	101.553
C1	C2	H10	116.482	C1	C3	C6	101.553
C1	C3	C7	101.553	C1	C3	H11	116.482
C2	C1	C3	94.499	C2	C1	H8	112.942
C2	C1	H9	112.942	C2	C4	C7	103.101
C2	C4	H12	110.758	C2	C4	H18	111.447
C2	C5	C6	103.101	C2	C5	H15	110.758
C2	C5	H17	111.447	C3	C1	H8	112.942
C3	C1	H9	112.942	C3	C6	C5	103.101
C3	C6	H13	110.758	C3	C6	H19	111.447
C3	C7	C4	103.101	C3	C7	H14	110.758
C3	C7	H16	111.447	C4	C2	C5	108.273
C4	C2	H10	113.797	C4	C7	H14	110.844
C4	C7	H16	112.374	C5	C2	H10	113.797
C5	C6	H13	110.844	C5	C6	H19	112.374
C6	C3	C7	108.273	C6	C3	H11	113.797
C6	C5	H15	110.844	C6	C5	H17	112.374
C7	C3	H11	113.797	C7	C4	H12	110.844
C7	C4	H18	112.374	H8	C1	H9	109.908
H12	C4	H18	108.295	H13	C6	H19	108.295
H14	C7	H16	108.295	H15	C5	H17	108.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)