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	-46.257891
Energy at 298.15K	-46.272774
Nuclear repulsion energy	176.821678

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	3172	3012	92.95
2	A₁	3125	2967	5.14
3	A₁	3095	2939	22.99
4	A₁	3087	2931	40.61
5	A₁	1560	1481	0.16
6	A₁	1530	1453	7.07
7	A₁	1363	1294	1.45
8	A₁	1312	1246	1.16
9	A₁	1177	1118	1.56
10	A₁	1036	984	0.03
11	A₁	949	901	3.09
12	A₁	900	854	2.98
13	A₁	832	790	0.22
14	A₁	766	728	1.34
15	A₁	401	381	0.02
16	A₂	3146	2987	0.00
17	A₂	3085	2929	0.00
18	A₂	1513	1437	0.00
19	A₂	1358	1289	0.00
20	A₂	1274	1209	0.00
21	A₂	1253	1190	0.00
22	A₂	1147	1089	0.00
23	A₂	994	943	0.00
24	A₂	957	908	0.00
25	A₂	535	508	0.00
26	A₂	129	123	0.00
27	B₁	3168	3008	60.66
28	B₁	3162	3002	4.27
29	B₁	3095	2939	91.07
30	B₁	1538	1460	5.78
31	B₁	1359	1291	0.04
32	B₁	1275	1211	4.76
33	B₁	1135	1078	0.07
34	B₁	1065	1011	0.06
35	B₁	986	936	2.20
36	B₁	922	876	1.59
37	B₁	807	766	0.89
38	B₁	442	419	0.00
39	B₂	3151	2992	0.00
40	B₂	3116	2958	102.02
41	B₂	3084	2928	45.04
42	B₂	1527	1450	2.46
43	B₂	1356	1288	2.96
44	B₂	1300	1234	0.56
45	B₂	1275	1211	0.40
46	B₂	1206	1145	0.22
47	B₂	1076	1021	0.55
48	B₂	974	925	1.12
49	B₂	838	796	4.80
50	B₂	771	732	0.22
51	B₂	324	308	0.14

Unscaled Zero Point Vibrational Energy (zpe) 39325.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 37335.3 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
0.12162	0.10583	0.09135

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	1.395
C2	0.000	1.139	0.342
C3	0.000	-1.139	0.342
C4	1.259	0.787	-0.496
C5	-1.259	0.787	-0.496
C6	-1.259	-0.787	-0.496
C7	1.259	-0.787	-0.496
H8	-0.903	0.000	2.035
H9	0.903	0.000	2.035
H10	0.000	2.170	0.739
H11	0.000	-2.170	0.739
H12	2.172	1.182	-0.013
H13	-2.172	-1.182	-0.013
H14	2.172	-1.182	-0.013
H15	-2.172	1.182	-0.013
H16	1.205	-1.214	-1.514
H17	-1.205	1.214	-1.514
H18	1.205	1.214	-1.514
H19	-1.205	-1.214	-1.514

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5509	1.5509	2.4048	2.4048	2.4048	2.4048	1.1062	1.1062	2.2673	2.2673	2.8452	2.8452	2.8452	2.8452	3.3752	3.3752	3.3752	3.3752
C2	1.5509		2.2776	1.5532	1.5532	2.4491	2.4491	2.2306	2.2306	1.1050	3.3326	2.2011	3.1980	3.1980	2.2011	3.2303	2.2149	2.2149	3.2303
C3	1.5509	2.2776		2.4491	2.4491	1.5532	1.5532	2.2306	2.2306	3.3326	1.1050	3.1980	2.2011	2.2011	3.1980	2.2149	3.2303	3.2303	2.2149
C4	2.4048	1.5532	2.4491		2.5182	2.9699	1.5744	3.4204	2.6745	2.2413	3.4434	1.1058	3.9852	2.2234	3.4873	2.2458	2.7003	1.1051	3.3337
C5	2.4048	1.5532	2.4491	2.5182		1.5744	2.9699	2.6745	3.4204	2.2413	3.4434	3.4873	2.2234	3.9852	1.1058	3.3337	1.1051	2.7003	2.2458
C6	2.4048	2.4491	1.5532	2.9699	1.5744		2.5182	2.6745	3.4204	3.4434	2.2413	3.9852	1.1058	3.4873	2.2234	2.7003	2.2458	3.3337	1.1051
C7	2.4048	2.4491	1.5532	1.5744	2.9699	2.5182		3.4204	2.6745	3.4434	2.2413	2.2234	3.4873	1.1058	3.9852	1.1051	3.3337	2.2458	2.7003
H8	1.1062	2.2306	2.2306	3.4204	2.6745	2.6745	3.4204		1.8053	2.6841	2.6841	3.8781	2.6830	3.8781	2.6830	4.3026	3.7631	4.3026	3.7631
H9	1.1062	2.2306	2.2306	2.6745	3.4204	3.4204	2.6745	1.8053		2.6841	2.6841	2.6830	3.8781	2.6830	3.8781	3.7631	4.3026	3.7631	4.3026
H10	2.2673	1.1050	3.3326	2.2413	2.2413	3.4434	3.4434	2.6841	2.6841		4.3404	2.5018	4.0640	4.0640	2.5018	4.2404	2.7283	2.7283	4.2404
H11	2.2673	3.3326	1.1050	3.4434	3.4434	2.2413	2.2413	2.6841	2.6841	4.3404		4.0640	2.5018	2.5018	4.0640	2.7283	4.2404	4.2404	2.7283
H12	2.8452	2.2011	3.1980	1.1058	3.4873	3.9852	2.2234	3.8781	2.6830	2.5018	4.0640		4.9450	2.3631	4.3438	2.9879	3.6962	1.7863	4.4044
H13	2.8452	3.1980	2.2011	3.9852	2.2234	1.1058	3.4873	2.6830	3.8781	4.0640	2.5018	4.9450		4.3438	2.3631	3.6962	2.9879	4.4044	1.7863
H14	2.8452	3.1980	2.2011	2.2234	3.9852	3.4873	1.1058	3.8781	2.6830	4.0640	2.5018	2.3631	4.3438		4.9450	1.7863	4.4044	2.9879	3.6962
H15	2.8452	2.2011	3.1980	3.4873	1.1058	2.2234	3.9852	2.6830	3.8781	2.5018	4.0640	4.3438	2.3631	4.9450		4.4044	1.7863	3.6962	2.9879
H16	3.3752	3.2303	2.2149	2.2458	3.3337	2.7003	1.1051	4.3026	3.7631	4.2404	2.7283	2.9879	3.6962	1.7863	4.4044		3.4211	2.4276	2.4106
H17	3.3752	2.2149	3.2303	2.7003	1.1051	2.2458	3.3337	3.7631	4.3026	2.7283	4.2404	3.6962	2.9879	4.4044	1.7863	3.4211		2.4106	2.4276
H18	3.3752	2.2149	3.2303	1.1051	2.7003	3.3337	2.2458	4.3026	3.7631	2.7283	4.2404	1.7863	4.4044	2.9879	3.6962	2.4276	2.4106		3.4211
H19	3.3752	3.2303	2.2149	3.3337	2.2458	1.1051	2.7003	3.7631	4.3026	4.2404	2.7283	4.4044	1.7863	3.6962	2.9879	2.4106	2.4276	3.4211

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.559	C1	C2	C5	101.559
C1	C2	H10	116.224	C1	C3	C6	101.559
C1	C3	C7	101.559	C1	C3	H11	116.224
C2	C1	C3	94.489	C2	C1	H8	113.107
C2	C1	H9	113.107	C2	C4	C7	103.082
C2	C4	H12	110.622	C2	C4	H18	111.750
C2	C5	C6	103.082	C2	C5	H15	110.622
C2	C5	H17	111.750	C3	C1	H8	113.107
C3	C1	H9	113.107	C3	C6	C5	103.082
C3	C6	H13	110.622	C3	C6	H19	111.750
C3	C7	C4	103.082	C3	C7	H14	110.622
C3	C7	H16	111.750	C4	C2	C5	108.324
C4	C2	H10	113.890	C4	C7	H14	110.894
C4	C7	H16	112.707	C5	C2	H10	113.890
C5	C6	H13	110.894	C5	C6	H19	112.707
C6	C3	C7	108.324	C6	C3	H11	113.890
C6	C5	H15	110.894	C6	C5	H17	112.707
C7	C3	H11	113.890	C7	C4	H12	110.894
C7	C4	H18	112.707	H8	C1	H9	109.367
H12	C4	H18	107.794	H13	C6	H19	107.794
H14	C7	H16	107.794	H15	C5	H17	107.794

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)