CCCBDB calculation results Page

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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-272.841763
Energy at 298.15K	-272.853892
HF Energy	-272.841763
Nuclear repulsion energy	308.093787

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3088	20.03
2	A'	3107	2994	11.75
3	A'	3103	2991	62.18
4	A'	3098	2986	27.43
5	A'	3052	2941	62.14
6	A'	3036	2926	43.92
7	A'	1632	1572	3.50
8	A'	1522	1467	0.29
9	A'	1496	1442	3.66
10	A'	1329	1281	0.63
11	A'	1308	1260	1.17
12	A'	1187	1144	0.21
13	A'	1147	1106	5.65
14	A'	1117	1077	1.61
15	A'	1032	994	1.49
16	A'	974	938	0.46
17	A'	942	907	1.15
18	A'	909	876	0.95
19	A'	879	847	7.51
20	A'	815	785	0.55
21	A'	772	744	5.37
22	A'	728	702	44.86
23	A'	461	445	1.16
24	A'	370	356	2.55
25	A"	3179	3064	11.73
26	A"	3102	2989	79.67
27	A"	3085	2973	4.28
28	A"	3039	2929	30.42
29	A"	1499	1444	0.55
30	A"	1369	1320	9.68
31	A"	1301	1254	1.52
32	A"	1293	1246	0.23
33	A"	1282	1236	1.17
34	A"	1238	1193	0.70
35	A"	1186	1143	0.10
36	A"	1141	1099	0.40
37	A"	1050	1012	0.85
38	A"	964	929	0.01
39	A"	954	919	1.42
40	A"	919	886	4.03
41	A"	838	807	3.43
42	A"	798	769	1.60
43	A"	670	646	0.71
44	A"	480	463	0.14
45	A"	243	234	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33424.3 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 32211.0 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/TZVP

A	B	C
0.13146	0.11464	0.10070

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	0.792	0.000
C2	0.222	0.252	1.126
C3	0.222	0.252	-1.126
C4	-1.124	0.784	0.669
C5	-1.124	0.784	-0.669
C6	0.222	-1.274	0.778
C7	0.222	-1.274	-0.778
H8	1.198	1.882	0.000
H9	2.129	0.349	0.000
H10	0.509	0.479	2.153
H11	0.509	0.479	-2.153
H12	-1.960	0.995	1.325
H13	-1.960	0.995	-1.325
H14	1.123	-1.753	1.172
H15	1.123	-1.753	-1.172
H16	-0.643	-1.786	1.202
H17	-0.643	-1.786	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5433	1.5433	2.3488	2.3488	2.3866	2.3866	1.0919	1.0945	2.2619	2.2619	3.3661	3.3661	2.8022	2.8022	3.3514	3.3514
C2	1.5433		2.2528	1.5175	2.3060	1.5648	2.4403	2.2090	2.2167	1.0898	3.2996	2.3136	3.3649	2.1981	3.1800	2.2154	3.2133
C3	1.5433	2.2528		2.3060	1.5175	2.4403	1.5648	2.2090	2.2167	3.2996	1.0898	3.3649	2.3136	3.1800	2.1981	3.2133	2.2154
C4	2.3488	1.5175	2.3060		1.3382	2.4611	2.8530	2.6543	3.3488	2.2269	3.2743	1.0836	2.1727	3.4254	3.8563	2.6685	3.2154
C5	2.3488	2.3060	1.5175	1.3382		2.8530	2.4611	2.6543	3.3488	3.2743	2.2269	2.1727	1.0836	3.8563	3.4254	3.2154	2.6685
C6	2.3866	1.5648	2.4403	2.4611	2.8530		1.5566	3.3939	2.6222	2.2461	3.4275	3.1949	3.7859	1.0935	2.2011	1.0913	2.2213
C7	2.3866	2.4403	1.5648	2.8530	2.4611	1.5566		3.3939	2.6222	3.4275	2.2461	3.7859	3.1949	2.2011	1.0935	2.2213	1.0913
H8	1.0919	2.2090	2.2090	2.6543	2.6543	3.3939	3.3939		1.7929	2.6605	2.6605	3.5379	3.5379	3.8199	3.8199	4.2771	4.2771
H9	1.0945	2.2167	2.2167	3.3488	3.3488	2.6222	2.6222	1.7929		2.6974	2.6974	4.3462	4.3462	2.6086	2.6086	3.7000	3.7000
H10	2.2619	1.0898	3.2996	2.2269	3.2743	2.2461	3.4275	2.6605	2.6974		4.3058	2.6544	4.2961	2.5141	4.0515	2.7135	4.2092
H11	2.2619	3.2996	1.0898	3.2743	2.2269	3.4275	2.2461	2.6605	2.6974	4.3058		4.2961	2.6544	4.0515	2.5141	4.2092	2.7135
H12	3.3661	2.3136	3.3649	1.0836	2.1727	3.1949	3.7859	3.5379	4.3462	2.6544	4.2961		2.6500	4.1324	4.8259	3.0798	3.9822
H13	3.3661	3.3649	2.3136	2.1727	1.0836	3.7859	3.1949	3.5379	4.3462	4.2961	2.6544	2.6500		4.8259	4.1324	3.9822	3.0798
H14	2.8022	2.1981	3.1800	3.4254	3.8563	1.0935	2.2011	3.8199	2.6086	2.5141	4.0515	4.1324	4.8259		2.3442	1.7664	2.9593
H15	2.8022	3.1800	2.1981	3.8563	3.4254	2.2011	1.0935	3.8199	2.6086	4.0515	2.5141	4.8259	4.1324	2.3442		2.9593	1.7664
H16	3.3514	2.2154	3.2133	2.6685	3.2154	1.0913	2.2213	4.2771	3.7000	2.7135	4.2092	3.0798	3.9822	1.7664	2.9593		2.4048
H17	3.3514	3.2133	2.2154	3.2154	2.6685	2.2213	1.0913	4.2771	3.7000	4.2092	2.7135	3.9822	3.0798	2.9593	1.7664	2.4048

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.237	C1	C2	C6	100.323
C1	C2	H10	117.377	C1	C3	C5	100.237
C1	C3	C7	100.323	C1	C3	H11	117.377
C2	C1	C3	93.752	C2	C1	H8	112.800
C2	C1	H9	113.260	C2	C4	C5	107.537
C2	C4	H12	124.771	C2	C6	C7	102.853
C2	C6	H14	110.302	C2	C6	H16	111.799
C3	C1	H8	112.800	C3	C1	H9	113.260
C3	C5	C4	107.537	C3	C5	H13	124.771
C3	C7	C6	102.853	C3	C7	H15	110.302
C3	C7	H17	111.799	C4	C2	C6	105.952
C4	C2	H10	116.359	C4	C5	H13	127.250
C5	C3	C7	105.952	C5	C3	H11	116.359
C5	C4	H12	127.250	C6	C2	H10	114.395
C6	C7	H15	111.109	C6	C7	H17	112.867
C7	C3	H11	114.395	C7	C6	H14	111.109
C7	C6	H16	112.867	H8	C1	H9	110.177
H14	C6	H16	107.899	H15	C7	H17	107.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.410
2	C	0.053
3	C	0.053
4	C	-0.185
5	C	-0.185
6	C	-0.253
7	C	-0.253
8	H	0.122
9	H	0.118
10	H	0.147
11	H	0.147
12	H	0.093
13	H	0.093
14	H	0.120
15	H	0.120
16	H	0.109
17	H	0.109

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

	x	y	z	Total
	0.200	-0.324	0.000	0.380
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	10.690	-0.600	0.000
y	-0.600	10.608	0.000
z	0.000	0.000	11.521

<r²> (average value of r²) Å²

<r²>	164.859
(<r²>)^1/2	12.840

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: TPSSh/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)