CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-271.138577
Energy at 298.15K	-271.153778
Nuclear repulsion energy	325.867398

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3005	24.84
2	A₁	3211	3001	44.41
3	A₁	3160	2953	4.84
4	A₁	3151	2944	34.82
5	A₁	1636	1529	0.68
6	A₁	1601	1496	7.63
7	A₁	1422	1328	3.07
8	A₁	1360	1270	1.34
9	A₁	1244	1162	1.59
10	A₁	1037	969	0.01
11	A₁	957	894	1.67
12	A₁	911	851	1.11
13	A₁	851	795	0.15
14	A₁	790	738	1.13
15	A₁	428	400	0.03
16	A₂	3183	2974	0.00
17	A₂	3145	2938	0.00
18	A₂	1599	1494	0.00
19	A₂	1411	1319	0.00
20	A₂	1385	1294	0.00
21	A₂	1323	1236	0.00
22	A₂	1218	1138	0.00
23	A₂	1022	955	0.00
24	A₂	994	929	0.00
25	A₂	577	539	0.00
26	A₂	155	145	0.00
27	B₁	3209	2998	46.63
28	B₁	3202	2992	0.75
29	B₁	3157	2950	66.84
30	B₁	1615	1509	6.21
31	B₁	1433	1339	0.35
32	B₁	1306	1220	3.71
33	B₁	1208	1129	0.28
34	B₁	1099	1027	0.49
35	B₁	993	928	0.37
36	B₁	904	844	0.90
37	B₁	844	789	0.50
38	B₁	463	433	0.00
39	B₂	3205	2995	59.43
40	B₂	3188	2979	7.11
41	B₂	3145	2939	42.31
42	B₂	1611	1505	2.71
43	B₂	1428	1334	4.77
44	B₂	1387	1296	0.46
45	B₂	1353	1265	0.88
46	B₂	1248	1166	0.15
47	B₂	1156	1080	0.54
48	B₂	1013	947	0.67
49	B₂	837	782	2.94
50	B₂	798	746	0.08
51	B₂	347	324	0.10

Unscaled Zero Point Vibrational Energy (zpe) 40566.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 37905.5 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 CISD/3-21G*

A	B	C
0.12129	0.10618	0.09174

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

Geometric Data calculated at CISD/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	0.789	-0.500
C5	-1.255	0.789	-0.500
C6	-1.255	-0.789	-0.500
C7	1.255	-0.789	-0.500
H8	-0.894	0.000	2.027
H9	0.894	0.000	2.027
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	-1.203	-1.506
H17	-1.189	1.203	-1.506
H18	1.189	1.203	-1.506
H19	-1.189	-1.203	-1.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5550	1.5550	2.4115	2.4115	2.4115	2.4115	1.0905	1.0905	2.2586	2.2586	2.8433	2.8433	2.8433	2.8433	3.3640	3.3640	3.3640	3.3640
C2	1.5550		2.2862	1.5556	1.5556	2.4549	2.4549	2.2189	2.2189	1.0872	3.3243	2.1925	3.1892	3.1892	2.1925	3.2176	2.2033	2.2033	3.2176
C3	1.5550	2.2862		2.4549	2.4549	1.5556	1.5556	2.2189	2.2189	3.3243	1.0872	3.1892	2.1925	2.1925	3.1892	2.2033	3.2176	3.2176	2.2033
C4	2.4115	1.5556	2.4549		2.5107	2.9652	1.5775	3.4094	2.6710	2.2317	3.4337	1.0908	3.9671	2.2116	3.4693	2.2321	2.6758	1.0899	3.3097
C5	2.4115	1.5556	2.4549	2.5107		1.5775	2.9652	2.6710	3.4094	2.2317	3.4337	3.4693	2.2116	3.9671	1.0908	3.3097	1.0899	2.6758	2.2321
C6	2.4115	2.4549	1.5556	2.9652	1.5775		2.5107	2.6710	3.4094	3.4337	2.2317	3.9671	1.0908	3.4693	2.2116	2.6758	2.2321	3.3097	1.0899
C7	2.4115	2.4549	1.5556	1.5775	2.9652	2.5107		3.4094	2.6710	3.4337	2.2317	2.2116	3.4693	1.0908	3.9671	1.0899	3.3097	2.2321	2.6758
H8	1.0905	2.2189	2.2189	3.4094	2.6710	2.6710	3.4094		1.7882	2.6686	2.6686	3.8627	2.6823	3.8627	2.6823	4.2736	3.7430	4.2736	3.7430
H9	1.0905	2.2189	2.2189	2.6710	3.4094	3.4094	2.6710	1.7882		2.6686	2.6686	2.6823	3.8627	2.6823	3.8627	3.7430	4.2736	3.7430	4.2736
H10	2.2586	1.0872	3.3243	2.2317	2.2317	3.4337	3.4337	2.6686	2.6686		4.3167	2.4939	4.0433	4.0433	2.4939	4.2118	2.7124	2.7124	4.2118
H11	2.2586	3.3243	1.0872	3.4337	3.4337	2.2317	2.2317	2.6686	2.6686	4.3167		4.0433	2.4939	2.4939	4.0433	2.7124	4.2118	4.2118	2.7124
H12	2.8433	2.1925	3.1892	1.0908	3.4693	3.9671	2.2116	3.8627	2.6823	2.4939	4.0433		4.9161	2.3463	4.3201	2.9621	3.6614	1.7693	4.3646
H13	2.8433	3.1892	2.1925	3.9671	2.2116	1.0908	3.4693	2.6823	3.8627	4.0433	2.4939	4.9161		4.3201	2.3463	3.6614	2.9621	4.3646	1.7693
H14	2.8433	3.1892	2.1925	2.2116	3.9671	3.4693	1.0908	3.8627	2.6823	4.0433	2.4939	2.3463	4.3201		4.9161	1.7693	4.3646	2.9621	3.6614
H15	2.8433	2.1925	3.1892	3.4693	1.0908	2.2116	3.9671	2.6823	3.8627	2.4939	4.0433	4.3201	2.3463	4.9161		4.3646	1.7693	3.6614	2.9621
H16	3.3640	3.2176	2.2033	2.2321	3.3097	2.6758	1.0899	4.2736	3.7430	4.2118	2.7124	2.9621	3.6614	1.7693	4.3646		3.3827	2.4052	2.3786
H17	3.3640	2.2033	3.2176	2.6758	1.0899	2.2321	3.3097	3.7430	4.2736	2.7124	4.2118	3.6614	2.9621	4.3646	1.7693	3.3827		2.3786	2.4052
H18	3.3640	2.2033	3.2176	1.0899	2.6758	3.3097	2.2321	4.2736	3.7430	2.7124	4.2118	1.7693	4.3646	2.9621	3.6614	2.4052	2.3786		3.3827
H19	3.3640	3.2176	2.2033	3.3097	2.2321	1.0899	2.6758	3.7430	4.2736	4.2118	2.7124	4.3646	1.7693	3.6614	2.9621	2.3786	2.4052	3.3827

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.653	C1	C2	C5	101.653
C1	C2	H10	116.362	C1	C3	C6	101.653
C1	C3	C7	101.653	C1	C3	H11	116.362
C2	C1	C3	94.632	C2	C1	H8	112.838
C2	C1	H9	112.838	C2	C4	C7	103.165
C2	C4	H12	110.661	C2	C4	H18	111.568
C2	C5	C6	103.165	C2	C5	H15	110.661
C2	C5	H17	111.568	C3	C1	H8	112.838
C3	C1	H9	112.838	C3	C6	C5	103.165
C3	C6	H13	110.661	C3	C6	H19	111.568
C3	C7	C4	103.165	C3	C7	H14	110.661
C3	C7	H16	111.568	C4	C2	C5	107.604
C4	C2	H10	114.052	C4	C7	H14	110.635
C4	C7	H16	112.315	C5	C2	H10	114.052
C5	C6	H13	110.635	C5	C6	H19	112.315
C6	C3	C7	107.604	C6	C3	H11	114.052
C6	C5	H15	110.635	C6	C5	H17	112.315
C7	C3	H11	114.052	C7	C4	H12	110.635
C7	C4	H18	112.315	H8	C1	H9	110.152
H12	C4	H18	108.459	H13	C6	H19	108.459
H14	C7	H16	108.459	H15	C5	H17	108.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)