CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-272.655498
Energy at 298.15K	-272.670482
Nuclear repulsion energy	323.360050

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2967	33.09
2	A₁	3074	2962	66.02
3	A₁	3026	2916	6.53
4	A₁	3021	2911	42.34
5	A₁	1574	1517	0.36
6	A₁	1542	1486	5.98
7	A₁	1370	1321	1.17
8	A₁	1304	1256	0.82
9	A₁	1184	1141	1.11
10	A₁	1014	977	0.05
11	A₁	929	895	1.23
12	A₁	888	856	0.92
13	A₁	830	800	0.18
14	A₁	770	742	0.73
15	A₁	408	393	0.00
16	A₂	3046	2935	0.00
17	A₂	3009	2899	0.00
18	A₂	1541	1485	0.00
19	A₂	1357	1308	0.00
20	A₂	1327	1278	0.00
21	A₂	1264	1218	0.00
22	A₂	1163	1121	0.00
23	A₂	986	950	0.00
24	A₂	965	930	0.00
25	A₂	549	529	0.00
26	A₂	154	148	0.00
27	B₁	3080	2968	49.03
28	B₁	3066	2954	14.98
29	B₁	3022	2912	83.90
30	B₁	1554	1497	4.66
31	B₁	1383	1333	0.00
32	B₁	1256	1210	2.47
33	B₁	1155	1113	0.23
34	B₁	1059	1020	0.14
35	B₁	969	934	0.30
36	B₁	890	858	0.81
37	B₁	826	796	0.25
38	B₁	449	432	0.04
39	B₂	3069	2957	81.46
40	B₂	3051	2940	7.67
41	B₂	3009	2900	51.52
42	B₂	1552	1495	1.48
43	B₂	1372	1322	1.38
44	B₂	1331	1282	0.23
45	B₂	1290	1243	0.28
46	B₂	1203	1159	0.37
47	B₂	1112	1072	0.22
48	B₂	979	943	0.37
49	B₂	814	784	1.90
50	B₂	768	740	0.05
51	B₂	330	318	0.10

Unscaled Zero Point Vibrational Energy (zpe) 38977.8 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 37559.0 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/6-31G

A	B	C
0.12010	0.10432	0.09014

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.409
C2	0.000	1.148	0.345
C3	0.000	-1.148	0.345
C4	1.269	0.791	-0.500
C5	-1.269	0.791	-0.500
C6	-1.269	-0.791	-0.500
C7	1.269	-0.791	-0.500
H8	-0.900	0.000	2.047
H9	0.900	0.000	2.047
H10	0.000	2.177	0.734
H11	0.000	-2.177	0.734
H12	2.182	1.188	-0.022
H13	-2.182	-1.188	-0.022
H14	2.182	-1.188	-0.022
H15	-2.182	1.188	-0.022
H16	1.215	-1.216	-1.517
H17	-1.215	1.216	-1.517
H18	1.215	1.216	-1.517
H19	-1.215	-1.216	-1.517

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5650	1.5650	2.4250	2.4250	2.4250	2.4250	1.1030	1.1030	2.2795	2.2795	2.8673	2.8673	2.8673	2.8673	3.3930	3.3930	3.3930	3.3930
C2	1.5650		2.2957	1.5659	1.5659	2.4670	2.4670	2.2413	2.2413	1.1007	3.3480	2.2133	3.2177	3.2177	2.2133	3.2446	2.2241	2.2241	3.2446
C3	1.5650	2.2957		2.4670	2.4670	1.5659	1.5659	2.2413	2.2413	3.3480	1.1007	3.2177	2.2133	2.2133	3.2177	2.2241	3.2446	3.2446	2.2241
C4	2.4250	1.5659	2.4670		2.5388	2.9919	1.5829	3.4376	2.6924	2.2484	3.4567	1.1039	4.0076	2.2316	3.5070	2.2506	2.7176	1.1032	3.3517
C5	2.4250	1.5659	2.4670	2.5388		1.5829	2.9919	2.6924	3.4376	2.2484	3.4567	3.5070	2.2316	4.0076	1.1039	3.3517	1.1032	2.7176	2.2506
C6	2.4250	2.4670	1.5659	2.9919	1.5829		2.5388	2.6924	3.4376	3.4567	2.2484	4.0076	1.1039	3.5070	2.2316	2.7176	2.2506	3.3517	1.1032
C7	2.4250	2.4670	1.5659	1.5829	2.9919	2.5388		3.4376	2.6924	3.4567	2.2484	2.2316	3.5070	1.1039	4.0076	1.1032	3.3517	2.2506	2.7176
H8	1.1030	2.2413	2.2413	3.4376	2.6924	2.6924	3.4376		1.7992	2.6969	2.6969	3.8975	2.7089	3.8975	2.7089	4.3184	3.7785	4.3184	3.7785
H9	1.1030	2.2413	2.2413	2.6924	3.4376	3.4376	2.6924	1.7992		2.6969	2.6969	2.7089	3.8975	2.7089	3.8975	3.7785	4.3184	3.7785	4.3184
H10	2.2795	1.1007	3.3480	2.2484	2.2484	3.4567	3.4567	2.6969	2.6969		4.3549	2.5126	4.0818	4.0818	2.5126	4.2492	2.7329	2.7329	4.2492
H11	2.2795	3.3480	1.1007	3.4567	3.4567	2.2484	2.2484	2.6969	2.6969	4.3549		4.0818	2.5126	2.5126	4.0818	2.7329	4.2492	4.2492	2.7329
H12	2.8673	2.2133	3.2177	1.1039	3.5070	4.0076	2.2316	3.8975	2.7089	2.5126	4.0818		4.9694	2.3762	4.3644	2.9912	3.7114	1.7806	4.4217
H13	2.8673	3.2177	2.2133	4.0076	2.2316	1.1039	3.5070	2.7089	3.8975	4.0818	2.5126	4.9694		4.3644	2.3762	3.7114	2.9912	4.4217	1.7806
H14	2.8673	3.2177	2.2133	2.2316	4.0076	3.5070	1.1039	3.8975	2.7089	4.0818	2.5126	2.3762	4.3644		4.9694	1.7806	4.4217	2.9912	3.7114
H15	2.8673	2.2133	3.2177	3.5070	1.1039	2.2316	4.0076	2.7089	3.8975	2.5126	4.0818	4.3644	2.3762	4.9694		4.4217	1.7806	3.7114	2.9912
H16	3.3930	3.2446	2.2241	2.2506	3.3517	2.7176	1.1032	4.3184	3.7785	4.2492	2.7329	2.9912	3.7114	1.7806	4.4217		3.4370	2.4311	2.4296
H17	3.3930	2.2241	3.2446	2.7176	1.1032	2.2506	3.3517	3.7785	4.3184	2.7329	4.2492	3.7114	2.9912	4.4217	1.7806	3.4370		2.4296	2.4311
H18	3.3930	2.2241	3.2446	1.1032	2.7176	3.3517	2.2506	4.3184	3.7785	2.7329	4.2492	1.7806	4.4217	2.9912	3.7114	2.4311	2.4296		3.4370
H19	3.3930	3.2446	2.2241	3.3517	2.2506	1.1032	2.7176	3.7785	4.3184	4.2492	2.7329	4.4217	1.7806	3.7114	2.9912	2.4296	2.4311	3.4370

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.524	C1	C2	C5	101.524
C1	C2	H10	116.461	C1	C3	C6	101.524
C1	C3	C7	101.524	C1	C3	H11	116.461
C2	C1	C3	94.353	C2	C1	H8	113.159
C2	C1	H9	113.159	C2	C4	C7	103.155
C2	C4	H12	110.800	C2	C4	H18	111.697
C2	C5	C6	103.155	C2	C5	H15	110.800
C2	C5	H17	111.697	C3	C1	H8	113.159
C3	C1	H9	113.159	C3	C6	C5	103.155
C3	C6	H13	110.800	C3	C6	H19	111.697
C3	C7	C4	103.155	C3	C7	H14	110.800
C3	C7	H16	111.697	C4	C2	C5	108.319
C4	C2	H10	113.810	C4	C7	H14	111.058
C4	C7	H16	112.607	C5	C2	H10	113.810
C5	C6	H13	111.058	C5	C6	H19	112.607
C6	C3	C7	108.319	C6	C3	H11	113.810
C6	C5	H15	111.058	C6	C5	H17	112.607
C7	C3	H11	113.810	C7	C4	H12	111.058
C7	C4	H18	112.607	H8	C1	H9	109.298
H12	C4	H18	107.557	H13	C6	H19	107.557
H14	C7	H16	107.557	H15	C5	H17	107.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: QCISD/6-31G

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: QCISD/6-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)