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	-269.259983
Energy at 298.15K	-269.274896
Nuclear repulsion energy	322.908527

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	3530	3138	10.32
2	A₁	3472	3086	1.32
3	A₁	3411	3032	4.60
4	A₁	3410	3031	1.52
5	A₁	1735	1542	0.00
6	A₁	1713	1522	0.06
7	A₁	1527	1357	1.42
8	A₁	1462	1300	1.42
9	A₁	1292	1149	0.73
10	A₁	1141	1015	0.00
11	A₁	1037	922	0.02
12	A₁	982	873	0.31
13	A₁	902	802	0.10
14	A₁	831	738	0.72
15	A₁	421	374	0.01
16	A₂	3523	3131	0.00
17	A₂	3406	3027	0.00
18	A₂	1713	1523	0.00
19	A₂	1521	1352	0.00
20	A₂	1463	1301	0.00
21	A₂	1388	1234	0.00
22	A₂	1260	1120	0.00
23	A₂	1091	970	0.00
24	A₂	1074	955	0.00
25	A₂	601	534	0.00
26	A₂	172	153	0.00
27	B₁	3537	3144	5.73
28	B₁	3527	3135	2.96
29	B₁	3412	3033	10.50
30	B₁	1726	1534	0.05
31	B₁	1517	1348	11.68
32	B₁	1435	1275	0.09
33	B₁	1243	1105	0.15
34	B₁	1179	1048	0.14
35	B₁	1078	958	0.41
36	B₁	1015	902	0.01
37	B₁	879	781	0.20
38	B₁	468	416	0.06
39	B₂	3523	3132	0.00
40	B₂	3467	3082	8.51
41	B₂	3405	3026	8.69
42	B₂	1719	1528	0.42
43	B₂	1530	1360	2.12
44	B₂	1446	1286	0.22
45	B₂	1438	1278	0.00
46	B₂	1356	1205	0.23
47	B₂	1213	1078	0.01
48	B₂	1084	964	0.03
49	B₂	923	821	0.09
50	B₂	838	745	0.00
51	B₂	351	312	0.08

Unscaled Zero Point Vibrational Energy (zpe) 43692.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 38837.9 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=FULL/STO-3G

A	B	C
0.11988	0.10386	0.09001

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	1.412
C2	0.000	1.149	0.348
C3	0.000	-1.149	0.348
C4	1.272	0.790	-0.502
C5	-1.272	0.790	-0.502
C6	-1.272	-0.790	-0.502
C7	1.272	-0.790	-0.502
H8	-0.903	0.000	2.049
H9	0.903	0.000	2.049
H10	0.000	2.183	0.741
H11	0.000	-2.183	0.741
H12	2.186	1.184	-0.022
H13	-2.186	-1.184	-0.022
H14	2.186	-1.184	-0.022
H15	-2.186	1.184	-0.022
H16	1.216	-1.209	-1.523
H17	-1.216	1.209	-1.523
H18	1.216	1.209	-1.523
H19	-1.216	-1.209	-1.523

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5656	1.5656	2.4295	2.4295	2.4295	2.4295	1.1050	1.1050	2.2839	2.2839	2.8699	2.8699	2.8699	2.8699	3.3990	3.3990	3.3990	3.3990
C2	1.5656		2.2978	1.5710	1.5710	2.4696	2.4696	2.2423	2.2423	1.1063	3.3551	2.2174	3.2188	3.2188	2.2174	3.2466	2.2324	2.2324	3.2466
C3	1.5656	2.2978		2.4696	2.4696	1.5710	1.5710	2.2423	2.2423	3.3551	1.1063	3.2188	2.2174	2.2174	3.2188	2.2324	3.2466	3.2466	2.2324
C4	2.4295	1.5710	2.4696		2.5433	2.9942	1.5802	3.4436	2.6958	2.2586	3.4642	1.1056	4.0107	2.2284	3.5131	2.2456	2.7218	1.1052	3.3511
C5	2.4295	1.5710	2.4696	2.5433		1.5802	2.9942	2.6958	3.4436	2.2586	3.4642	3.5131	2.2284	4.0107	1.1056	3.3511	1.1052	2.7218	2.2456
C6	2.4295	2.4696	1.5710	2.9942	1.5802		2.5433	2.6958	3.4436	3.4642	2.2586	4.0107	1.1056	3.5131	2.2284	2.7218	2.2456	3.3511	1.1052
C7	2.4295	2.4696	1.5710	1.5802	2.9942	2.5433		3.4436	2.6958	3.4642	2.2586	2.2284	3.5131	1.1056	4.0107	1.1052	3.3511	2.2456	2.7218
H8	1.1050	2.2423	2.2423	3.4436	2.6958	2.6958	3.4436		1.8052	2.7005	2.7005	3.9026	2.7088	3.9026	2.7088	4.3256	3.7841	4.3256	3.7841
H9	1.1050	2.2423	2.2423	2.6958	3.4436	3.4436	2.6958	1.8052		2.7005	2.7005	2.7088	3.9026	2.7088	3.9026	3.7841	4.3256	3.7841	4.3256
H10	2.2839	1.1063	3.3551	2.2586	2.2586	3.4642	3.4642	2.7005	2.7005		4.3663	2.5214	4.0867	4.0867	2.5214	4.2557	2.7481	2.7481	4.2557
H11	2.2839	3.3551	1.1063	3.4642	3.4642	2.2586	2.2586	2.7005	2.7005	4.3663		4.0867	2.5214	2.5214	4.0867	2.7481	4.2557	4.2557	2.7481
H12	2.8699	2.2174	3.2188	1.1056	3.5131	4.0107	2.2284	3.9026	2.7088	2.5214	4.0867		4.9727	2.3690	4.3722	2.9873	3.7190	1.7875	4.4227
H13	2.8699	3.2188	2.2174	4.0107	2.2284	1.1056	3.5131	2.7088	3.9026	4.0867	2.5214	4.9727		4.3722	2.3690	3.7190	2.9873	4.4227	1.7875
H14	2.8699	3.2188	2.2174	2.2284	4.0107	3.5131	1.1056	3.9026	2.7088	4.0867	2.5214	2.3690	4.3722		4.9727	1.7875	4.4227	2.9873	3.7190
H15	2.8699	2.2174	3.2188	3.5131	1.1056	2.2284	4.0107	2.7088	3.9026	2.5214	4.0867	4.3722	2.3690	4.9727		4.4227	1.7875	3.7190	2.9873
H16	3.3990	3.2466	2.2324	2.2456	3.3511	2.7218	1.1052	4.3256	3.7841	4.2557	2.7481	2.9873	3.7190	1.7875	4.4227		3.4302	2.4184	2.4326
H17	3.3990	2.2324	3.2466	2.7218	1.1052	2.2456	3.3511	3.7841	4.3256	2.7481	4.2557	3.7190	2.9873	4.4227	1.7875	3.4302		2.4326	2.4184
H18	3.3990	2.2324	3.2466	1.1052	2.7218	3.3511	2.2456	4.3256	3.7841	2.7481	4.2557	1.7875	4.4227	2.9873	3.7190	2.4184	2.4326		3.4302
H19	3.3990	3.2466	2.2324	3.3511	2.2456	1.1052	2.7218	3.7841	4.3256	4.2557	2.7481	4.4227	1.7875	3.7190	2.9873	2.4326	2.4184	3.4302

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.530	C1	C2	C5	101.530
C1	C2	H10	116.421	C1	C3	C6	101.530
C1	C3	C7	101.530	C1	C3	H11	116.421
C2	C1	C3	94.419	C2	C1	H8	113.071
C2	C1	H9	113.071	C2	C4	C7	103.202
C2	C4	H12	110.675	C2	C4	H18	111.881
C2	C5	C6	103.202	C2	C5	H15	110.675
C2	C5	H17	111.881	C3	C1	H8	113.071
C3	C1	H9	113.071	C3	C6	C5	103.202
C3	C6	H13	110.675	C3	C6	H19	111.881
C3	C7	C4	103.202	C3	C7	H14	110.675
C3	C7	H16	111.881	C4	C2	C5	108.083
C4	C2	H10	113.924	C4	C7	H14	110.900
C4	C7	H16	112.285	C5	C2	H10	113.924
C5	C6	H13	110.900	C5	C6	H19	112.285
C6	C3	C7	108.083	C6	C3	H11	113.924
C6	C5	H15	110.900	C6	C5	H17	112.285
C7	C3	H11	113.924	C7	C4	H12	110.900
C7	C4	H18	112.285	H8	C1	H9	109.541
H12	C4	H18	107.905	H13	C6	H19	107.905
H14	C7	H16	107.905	H15	C5	H17	107.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

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 C7H12 (Norbornane)

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

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)