CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-272.537068
Energy at 298.15K	-272.549377
HF Energy	-272.537068
Nuclear repulsion energy	307.141467

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3273	15.18
2	A'	3176	3176	9.74
3	A'	3166	3166	28.18
4	A'	3158	3158	33.73
5	A'	3100	3100	42.04
6	A'	3092	3092	29.67
7	A'	1678	1678	0.88
8	A'	1554	1554	2.02
9	A'	1529	1529	5.41
10	A'	1360	1360	0.50
11	A'	1334	1334	1.58
12	A'	1215	1215	0.57
13	A'	1172	1172	6.29
14	A'	1136	1136	0.96
15	A'	1068	1068	2.47
16	A'	1000	1000	0.38
17	A'	973	973	1.18
18	A'	932	932	1.58
19	A'	906	906	8.59
20	A'	839	839	0.82
21	A'	801	801	5.17
22	A'	766	766	44.92
23	A'	490	490	1.11
24	A'	396	396	2.45
25	A"	3245	3245	4.45
26	A"	3171	3171	55.53
27	A"	3141	3141	1.41
28	A"	3088	3088	25.38
29	A"	1533	1533	1.98
30	A"	1391	1391	11.55
31	A"	1336	1336	0.54
32	A"	1325	1325	0.00
33	A"	1317	1317	2.79
34	A"	1263	1263	0.50
35	A"	1210	1210	0.07
36	A"	1159	1159	0.50
37	A"	1082	1082	0.88
38	A"	1004	1004	1.64
39	A"	993	993	0.02
40	A"	952	952	1.20
41	A"	858	858	3.31
42	A"	824	824	1.91
43	A"	691	691	0.31
44	A"	496	496	0.11
45	A"	255	255	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34221.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34221.3 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 M06-2X/6-31G

A	B	C
0.13075	0.11380	0.09995

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.135	0.791	0.000
C2	0.222	0.250	1.130
C3	0.222	0.250	-1.130
C4	-1.129	0.789	0.671
C5	-1.129	0.789	-0.671
C6	0.222	-1.279	0.780
C7	0.222	-1.279	-0.780
H8	1.209	1.881	0.000
H9	2.134	0.343	0.000
H10	0.510	0.478	2.156
H11	0.510	0.478	-2.156
H12	-1.956	1.020	1.331
H13	-1.956	1.020	-1.331
H14	1.122	-1.758	1.177
H15	1.122	-1.758	-1.177
H16	-0.647	-1.787	1.202
H17	-0.647	-1.787	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5505	1.5505	2.3617	2.3617	2.3930	2.3930	1.0920	1.0950	2.2671	2.2671	3.3728	3.3728	2.8082	2.8082	3.3573	3.3573
C2	1.5505		2.2608	1.5255	2.3154	1.5685	2.4470	2.2157	2.2229	1.0894	3.3071	2.3185	3.3752	2.2017	3.1887	2.2165	3.2171
C3	1.5505	2.2608		2.3154	1.5255	2.4470	1.5685	2.2157	2.2229	3.3071	1.0894	3.3752	2.3185	3.1887	2.2017	3.2171	2.2165
C4	2.3617	1.5255	2.3154		1.3421	2.4720	2.8645	2.6662	3.3612	2.2335	3.2827	1.0823	2.1778	3.4369	3.8691	2.6738	3.2213
C5	2.3617	2.3154	1.5255	1.3421		2.8645	2.4720	2.6662	3.3612	3.2827	2.2335	2.1778	1.0823	3.8691	3.4369	3.2213	2.6738
C6	2.3930	1.5685	2.4470	2.4720	2.8645		1.5604	3.4005	2.6252	2.2494	3.4336	3.2140	3.8055	1.0944	2.2067	1.0922	2.2239
C7	2.3930	2.4470	1.5685	2.8645	2.4720	1.5604		3.4005	2.6252	3.4336	2.2494	3.8055	3.2140	2.2067	1.0944	2.2239	1.0922
H8	1.0920	2.2157	2.2157	2.6662	2.6662	3.4005	3.4005		1.7951	2.6660	2.6660	3.5388	3.5388	3.8257	3.8257	4.2831	4.2831
H9	1.0950	2.2229	2.2229	3.3612	3.3612	2.6252	2.6252	1.7951		2.7031	2.7031	4.3536	4.3536	2.6119	2.6119	3.7037	3.7037
H10	2.2671	1.0894	3.3071	2.2335	3.2827	2.2494	3.4336	2.6660	2.7031		4.3127	2.6558	4.3046	2.5169	4.0600	2.7161	4.2129
H11	2.2671	3.3071	1.0894	3.2827	2.2335	3.4336	2.2494	2.6660	2.7031	4.3127		4.3046	2.6558	4.0600	2.5169	4.2129	2.7161
H12	3.3728	2.3185	3.3752	1.0823	2.1778	3.2140	3.8055	3.5388	4.3536	2.6558	4.3046		2.6610	4.1494	4.8456	3.0999	4.0011
H13	3.3728	3.3752	2.3185	2.1778	1.0823	3.8055	3.2140	3.5388	4.3536	4.3046	2.6558	2.6610		4.8456	4.1494	4.0011	3.0999
H14	2.8082	2.2017	3.1887	3.4369	3.8691	1.0944	2.2067	3.8257	2.6119	2.5169	4.0600	4.1494	4.8456		2.3532	1.7700	2.9651
H15	2.8082	3.1887	2.2017	3.8691	3.4369	2.2067	1.0944	3.8257	2.6119	4.0600	2.5169	4.8456	4.1494	2.3532		2.9651	1.7700
H16	3.3573	2.2165	3.2171	2.6738	3.2213	1.0922	2.2239	4.2831	3.7037	2.7161	4.2129	3.0999	4.0011	1.7700	2.9651		2.4049
H17	3.3573	3.2171	2.2165	3.2213	2.6738	2.2239	1.0922	4.2831	3.7037	4.2129	2.7161	4.0011	3.0999	2.9651	1.7700	2.4049

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.313	C1	C2	C6	100.213
C1	C2	H10	117.295	C1	C3	C5	100.313
C1	C3	C7	100.213	C1	C3	H11	117.295
C2	C1	C3	93.619	C2	C1	H8	112.811
C2	C1	H9	113.212	C2	C4	C5	107.525
C2	C4	H12	124.641	C2	C6	C7	102.901
C2	C6	H14	110.276	C2	C6	H16	111.573
C3	C1	H8	112.811	C3	C1	H9	113.212
C3	C5	C4	107.525	C3	C5	H13	124.641
C3	C7	C6	102.901	C3	C7	H15	110.276
C3	C7	H17	111.573	C4	C2	C6	106.060
C4	C2	H10	116.341	C4	C5	H13	127.539
C5	C3	C7	106.060	C5	C3	H11	116.341
C5	C4	H12	127.539	C6	C2	H10	114.426
C6	C7	H15	111.237	C6	C7	H17	112.742
C7	C3	H11	114.426	C7	C6	H14	111.237
C7	C6	H16	112.742	H8	C1	H9	110.337
H14	C6	H16	108.088	H15	C7	H17	108.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	C	-0.254
3	C	-0.254
4	C	-0.107
5	C	-0.107
6	C	-0.265
7	C	-0.265
8	H	0.155
9	H	0.138
10	H	0.145
11	H	0.145
12	H	0.156
13	H	0.156
14	H	0.148
15	H	0.148
16	H	0.150
17	H	0.150

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.078	-0.267	0.000	0.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.328	-0.421	0.000
y	-0.421	-44.902	0.000
z	0.000	0.000	-42.070

Traceless
	x	y	z
x	1.158	-0.421	0.000
y	-0.421	-2.703	0.000
z	0.000	0.000	1.545

Polar
3z²-r²	3.089
x²-y²	2.574
xy	-0.421
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.349	-0.640	0.000
y	-0.640	8.683	0.000
z	0.000	0.000	10.250

<r²> (average value of r²) Å²

<r²>	165.572
(<r²>)^1/2	12.867

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: M06-2X/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: M06-2X/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)