CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-271.828864
Energy at 298.15K	-271.841127
HF Energy	-270.860099
Nuclear repulsion energy	307.680890

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3062	18.89
2	A'	3144	2969	27.14
3	A'	3140	2965	57.31
4	A'	3136	2961	4.81
5	A'	3089	2917	47.13
6	A'	3078	2907	31.76
7	A'	1675	1582	0.47
8	A'	1569	1481	0.79
9	A'	1544	1458	2.52
10	A'	1376	1299	0.25
11	A'	1355	1279	0.93
12	A'	1242	1173	0.50
13	A'	1178	1112	4.36
14	A'	1142	1078	0.77
15	A'	1073	1014	1.29
16	A'	1004	948	0.50
17	A'	988	933	0.19
18	A'	946	894	0.92
19	A'	915	864	4.49
20	A'	846	799	0.32
21	A'	802	757	3.39
22	A'	738	697	38.43
23	A'	487	460	0.93
24	A'	390	368	2.22
25	A"	3218	3038	8.80
26	A"	3134	2959	66.05
27	A"	3123	2949	3.26
28	A"	3077	2906	24.16
29	A"	1544	1458	0.62
30	A"	1405	1327	7.49
31	A"	1350	1275	2.61
32	A"	1324	1250	0.03
33	A"	1317	1243	0.41
34	A"	1274	1203	0.27
35	A"	1236	1167	0.09
36	A"	1169	1104	0.25
37	A"	1080	1020	0.58
38	A"	992	937	0.00
39	A"	970	916	0.09
40	A"	924	873	3.89
41	A"	865	817	2.81
42	A"	824	778	1.44
43	A"	682	644	0.34
44	A"	486	459	0.12
45	A"	256	242	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34173.7 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 32270.2 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 CCSD/6-31G*

A	B	C
0.13129	0.11443	0.10035

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.792	0.000
C2	0.223	0.247	1.126
C3	0.223	0.247	-1.126
C4	-1.126	0.787	0.672
C5	-1.126	0.787	-0.672
C6	0.223	-1.273	0.779
C7	0.223	-1.273	-0.779
H8	1.195	1.886	0.000
H9	2.135	0.357	0.000
H10	0.512	0.479	2.157
H11	0.512	0.479	-2.157
H12	-1.962	1.007	1.332
H13	-1.962	1.007	-1.332
H14	1.125	-1.759	1.176
H15	1.125	-1.759	-1.176
H16	-0.645	-1.789	1.205
H17	-0.645	-1.789	-1.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5427	1.5427	2.3498	2.3498	2.3850	2.3850	1.0960	1.0991	2.2641	2.2641	3.3696	3.3696	2.8091	2.8091	3.3542	3.3542
C2	1.5427		2.2524	1.5221	2.3118	1.5595	2.4379	2.2130	2.2215	1.0952	3.3039	2.3224	3.3757	2.1998	3.1840	2.2150	3.2148
C3	1.5427	2.2524		2.3118	1.5221	2.4379	1.5595	2.2130	2.2215	3.3039	1.0952	3.3757	2.3224	3.1840	2.1998	3.2148	2.2150
C4	2.3498	1.5221	2.3118		1.3442	2.4645	2.8582	2.6542	3.3570	2.2319	3.2833	1.0877	2.1829	3.4346	3.8677	2.6734	3.2229
C5	2.3498	2.3118	1.5221	1.3442		2.8582	2.4645	2.6542	3.3570	3.2833	2.2319	2.1829	1.0877	3.8677	3.4346	3.2229	2.6734
C6	2.3850	1.5595	2.4379	2.4645	2.8582		1.5590	3.3959	2.6303	2.2477	3.4317	3.2060	3.7990	1.0979	2.2074	1.0961	2.2269
C7	2.3850	2.4379	1.5595	2.8582	2.4645	1.5590		3.3959	2.6303	3.4317	2.2477	3.7990	3.2060	2.2074	1.0979	2.2269	1.0961
H8	1.0960	2.2130	2.2130	2.6542	2.6542	3.3959	3.3959		1.7954	2.6639	2.6639	3.5371	3.5371	3.8306	3.8306	4.2827	4.2827
H9	1.0991	2.2215	2.2215	3.3570	3.3570	2.6303	2.6303	1.7954		2.7020	2.7020	4.3567	4.3567	2.6229	2.6229	3.7128	3.7128
H10	2.2641	1.0952	3.3039	2.2319	3.2833	2.2477	3.4317	2.6639	2.7020		4.3136	2.6605	4.3095	2.5191	4.0612	2.7183	4.2175
H11	2.2641	3.3039	1.0952	3.2833	2.2319	3.4317	2.2477	2.6639	2.7020	4.3136		4.3095	2.6605	4.0612	2.5191	4.2175	2.7183
H12	3.3696	2.3224	3.3757	1.0877	2.1829	3.2060	3.7990	3.5371	4.3567	2.6605	4.3095		2.6646	4.1470	4.8442	3.0926	3.9983
H13	3.3696	3.3757	2.3224	2.1829	1.0877	3.7990	3.2060	3.5371	4.3567	4.3095	2.6605	2.6646		4.8442	4.1470	3.9983	3.0926
H14	2.8091	2.1998	3.1840	3.4346	3.8677	1.0979	2.2074	3.8306	2.6229	2.5191	4.0612	4.1470	4.8442		2.3524	1.7704	2.9672
H15	2.8091	3.1840	2.1998	3.8677	3.4346	2.2074	1.0979	3.8306	2.6229	4.0612	2.5191	4.8442	4.1470	2.3524		2.9672	1.7704
H16	3.3542	2.2150	3.2148	2.6734	3.2229	1.0961	2.2269	4.2827	3.7128	2.7183	4.2175	3.0926	3.9983	1.7704	2.9672		2.4104
H17	3.3542	3.2148	2.2150	3.2229	2.6734	2.2269	1.0961	4.2827	3.7128	4.2175	2.7183	3.9983	3.0926	2.9672	1.7704	2.4104

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.117	C1	C2	C6	100.489
C1	C2	H10	117.245	C1	C3	C5	100.117
C1	C3	C7	100.489	C1	C3	H11	117.245
C2	C1	C3	93.776	C2	C1	H8	112.905
C2	C1	H9	113.406	C2	C4	C5	107.357
C2	C4	H12	124.877	C2	C6	C7	102.845
C2	C6	H14	110.541	C2	C6	H16	111.850
C3	C1	H8	112.905	C3	C1	H9	113.406
C3	C5	C4	107.357	C3	C5	H13	124.877
C3	C7	C6	102.845	C3	C7	H15	110.541
C3	C7	H17	111.850	C4	C2	C6	106.205
C4	C2	H10	116.069	C4	C5	H13	127.367
C5	C3	C7	106.205	C5	C3	H11	116.069
C5	C4	H12	127.367	C6	C2	H10	114.569
C6	C7	H15	111.182	C6	C7	H17	112.855
C7	C3	H11	114.569	C7	C6	H14	111.182
C7	C6	H16	112.855	H8	C1	H9	109.746
H14	C6	H16	107.587	H15	C7	H17	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: CCSD/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 C7H10 (Norbornene)

using model chemistry: CCSD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)