CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-311G**

	hartrees
Energy at 0K	-272.822779
Energy at 298.15K	-272.834901
HF Energy	-272.822779
Nuclear repulsion energy	307.821778

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 TPSSh/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3203	24.18
2	A'	3103	3103	12.57
3	A'	3100	3100	70.65
4	A'	3095	3095	28.44
5	A'	3048	3048	64.14
6	A'	3032	3032	45.99
7	A'	1632	1632	2.12
8	A'	1520	1520	0.43
9	A'	1494	1494	3.44
10	A'	1326	1326	0.56
11	A'	1307	1307	1.02
12	A'	1185	1185	0.18
13	A'	1145	1145	5.31
14	A'	1115	1115	1.36
15	A'	1031	1031	1.54
16	A'	974	974	0.41
17	A'	945	945	0.89
18	A'	912	912	0.84
19	A'	880	880	7.17
20	A'	813	813	0.51
21	A'	771	771	6.49
22	A'	729	729	41.89
23	A'	461	461	0.98
24	A'	369	369	2.15
25	A"	3177	3177	13.60
26	A"	3098	3098	85.90
27	A"	3082	3082	4.15
28	A"	3035	3035	31.01
29	A"	1497	1497	0.59
30	A"	1367	1367	9.01
31	A"	1300	1300	1.69
32	A"	1288	1288	0.19
33	A"	1279	1279	0.99
34	A"	1237	1237	0.63
35	A"	1187	1187	0.14
36	A"	1141	1141	0.37
37	A"	1049	1049	0.82
38	A"	964	964	0.04
39	A"	956	956	1.33
40	A"	922	922	3.86
41	A"	840	840	3.42
42	A"	797	797	1.39
43	A"	668	668	0.64
44	A"	479	479	0.13
45	A"	241	241	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33397.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33397.0 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 TPSSh/6-311G**

A	B	C
0.13124	0.11443	0.10052

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

Geometric Data calculated at TPSSh/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.794	0.000
C2	0.223	0.252	1.127
C3	0.223	0.252	-1.127
C4	-1.125	0.784	0.670
C5	-1.125	0.784	-0.670
C6	0.223	-1.275	0.779
C7	0.223	-1.275	-0.779
H8	1.196	1.884	0.000
H9	2.131	0.352	0.000
H10	0.510	0.480	2.154
H11	0.510	0.480	-2.154
H12	-1.961	0.996	1.327
H13	-1.961	0.996	-1.327
H14	1.124	-1.755	1.173
H15	1.124	-1.755	-1.173
H16	-0.643	-1.788	1.203
H17	-0.643	-1.788	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5442	1.5442	2.3507	2.3507	2.3891	2.3891	1.0927	1.0957	2.2632	2.2632	3.3682	3.3682	2.8056	2.8056	3.3545	3.3545
C2	1.5442		2.2543	1.5191	2.3083	1.5662	2.4423	2.2098	2.2188	1.0907	3.3018	2.3156	3.3679	2.2003	3.1828	2.2174	3.2158
C3	1.5442	2.2543		2.3083	1.5191	2.4423	1.5662	2.2098	2.2188	3.3018	1.0907	3.3679	2.3156	3.1828	2.2003	3.2158	2.2174
C4	2.3507	1.5191	2.3083		1.3400	2.4633	2.8558	2.6543	3.3521	2.2290	3.2775	1.0841	2.1750	3.4287	3.8600	2.6706	3.2182
C5	2.3507	2.3083	1.5191	1.3400		2.8558	2.4633	2.6543	3.3521	3.2775	2.2290	2.1750	1.0841	3.8600	3.4287	3.2182	2.6706
C6	2.3891	1.5662	2.4423	2.4633	2.8558		1.5579	3.3966	2.6263	2.2480	3.4301	3.1981	3.7896	1.0944	2.2029	1.0922	2.2230
C7	2.3891	2.4423	1.5662	2.8558	2.4633	1.5579		3.3966	2.6263	3.4301	2.2480	3.7896	3.1981	2.2029	1.0944	2.2230	1.0922
H8	1.0927	2.2098	2.2098	2.6543	2.6543	3.3966	3.3966		1.7951	2.6617	2.6617	3.5376	3.5376	3.8243	3.8243	4.2799	4.2799
H9	1.0957	2.2188	2.2188	3.3521	3.3521	2.6263	2.6263	1.7951		2.6991	2.6991	4.3497	4.3497	2.6135	2.6135	3.7049	3.7049
H10	2.2632	1.0907	3.3018	2.2290	3.2775	2.2480	3.4301	2.6617	2.6991		4.3086	2.6567	4.2999	2.5164	4.0548	2.7161	4.2126
H11	2.2632	3.3018	1.0907	3.2775	2.2290	3.4301	2.2480	2.6617	2.6991	4.3086		4.2999	2.6567	4.0548	2.5164	4.2126	2.7161
H12	3.3682	2.3156	3.3679	1.0841	2.1750	3.1981	3.7896	3.5376	4.3497	2.6567	4.2999		2.6531	4.1363	4.8305	3.0829	3.9861
H13	3.3682	3.3679	2.3156	2.1750	1.0841	3.7896	3.1981	3.5376	4.3497	4.2999	2.6567	2.6531		4.8305	4.1363	3.9861	3.0829
H14	2.8056	2.2003	3.1828	3.4287	3.8600	1.0944	2.2029	3.8243	2.6135	2.5164	4.0548	4.1363	4.8305		2.3462	1.7678	2.9616
H15	2.8056	3.1828	2.2003	3.8600	3.4287	2.2029	1.0944	3.8243	2.6135	4.0548	2.5164	4.8305	4.1363	2.3462		2.9616	1.7678
H16	3.3545	2.2174	3.2158	2.6706	3.2182	1.0922	2.2230	4.2799	3.7049	2.7161	4.2126	3.0829	3.9861	1.7678	2.9616		2.4065
H17	3.3545	3.2158	2.2174	3.2182	2.6706	2.2230	1.0922	4.2799	3.7049	4.2126	2.7161	3.9861	3.0829	2.9616	1.7678	2.4065

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.233	C1	C2	C6	100.363
C1	C2	H10	117.352	C1	C3	C5	100.233
C1	C3	C7	100.363	C1	C3	H11	117.352
C2	C1	C3	93.756	C2	C1	H8	112.739
C2	C1	H9	113.291	C2	C4	C5	107.513
C2	C4	H12	124.782	C2	C6	C7	102.845
C2	C6	H14	110.320	C2	C6	H16	111.804
C3	C1	H8	112.739	C3	C1	H9	113.291
C3	C5	C4	107.513	C3	C5	H13	124.782
C3	C7	C6	102.845	C3	C7	H15	110.320
C3	C7	H17	111.804	C4	C2	C6	105.947
C4	C2	H10	116.360	C4	C5	H13	127.273
C5	C3	C7	105.947	C5	C3	H11	116.360
C5	C4	H12	127.273	C6	C2	H10	114.393
C6	C7	H15	111.108	C6	C7	H17	112.862
C7	C3	H11	114.393	C7	C6	H14	111.108
C7	C6	H16	112.862	H8	C1	H9	110.223
H14	C6	H16	107.892	H15	C7	H17	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.216
3	C	-0.216
4	C	-0.062
5	C	-0.062
6	C	-0.181
7	C	-0.181
8	H	0.122
9	H	0.112
10	H	0.100
11	H	0.100
12	H	0.084
13	H	0.084
14	H	0.119
15	H	0.119
16	H	0.118
17	H	0.118

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

	x	y	z	Total
	0.137	-0.284	0.000	0.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.329	-0.624	0.000
y	-0.624	10.041	0.000
z	0.000	0.000	11.177

<r²> (average value of r²) Å²

<r²>	165.014
(<r²>)^1/2	12.846

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: TPSSh/6-311G**

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: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)