CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-272.506560
Energy at 298.15K	-272.518794
HF Energy	-272.506560
Nuclear repulsion energy	309.223173

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 HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3103	13.74
2	A'	3133	3008	11.78
3	A'	3132	3007	53.51
4	A'	3127	3003	15.97
5	A'	3078	2955	51.16
6	A'	3064	2942	37.99
7	A'	1656	1590	2.92
8	A'	1513	1452	1.24
9	A'	1486	1427	6.40
10	A'	1333	1280	1.00
11	A'	1318	1265	2.04
12	A'	1196	1148	0.35
13	A'	1153	1107	6.68
14	A'	1118	1074	1.73
15	A'	1043	1001	1.48
16	A'	988	949	0.64
17	A'	964	925	0.77
18	A'	927	890	1.08
19	A'	898	862	7.41
20	A'	825	792	0.77
21	A'	788	756	5.25
22	A'	733	704	47.34
23	A'	478	459	1.41
24	A'	381	366	3.26
25	A"	3207	3079	7.38
26	A"	3128	3003	66.03
27	A"	3114	2990	3.38
28	A"	3066	2944	27.38
29	A"	1487	1427	1.38
30	A"	1373	1318	12.21
31	A"	1309	1257	3.59
32	A"	1293	1241	0.21
33	A"	1284	1232	1.33
34	A"	1241	1191	0.65
35	A"	1199	1151	0.11
36	A"	1143	1097	0.46
37	A"	1056	1013	0.78
38	A"	974	935	0.00
39	A"	963	925	1.07
40	A"	935	898	4.05
41	A"	853	819	4.80
42	A"	813	780	1.98
43	A"	681	654	0.66
44	A"	489	470	0.16
45	A"	256	245	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33711.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 32366.5 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 HSEh1PBE/TZVP

A	B	C
0.13246	0.11557	0.10152

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.790	0.000
C2	0.222	0.250	1.121
C3	0.222	0.250	-1.121
C4	-1.120	0.779	0.667
C5	-1.120	0.779	-0.667
C6	0.222	-1.267	0.775
C7	0.222	-1.267	-0.775
H8	1.193	1.879	0.000
H9	2.124	0.350	0.000
H10	0.509	0.478	2.147
H11	0.509	0.478	-2.147
H12	-1.956	0.991	1.322
H13	-1.956	0.991	-1.322
H14	1.121	-1.747	1.170
H15	1.121	-1.747	-1.170
H16	-0.642	-1.781	1.200
H17	-0.642	-1.781	-1.200

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5361	1.5361	2.3397	2.3397	2.3751	2.3751	1.0915	1.0941	2.2548	2.2548	3.3568	3.3568	2.7934	2.7934	3.3404	3.3404
C2	1.5361		2.2424	1.5125	2.2975	1.5561	2.4280	2.2029	2.2104	1.0895	3.2889	2.3096	3.3560	2.1904	3.1694	2.2079	3.2026
C3	1.5361	2.2424		2.2975	1.5125	2.4280	1.5561	2.2029	2.2104	3.2889	1.0895	3.3560	2.3096	3.1694	2.1904	3.2026	2.2079
C4	2.3397	1.5125	2.2975		1.3339	2.4496	2.8403	2.6463	3.3399	2.2215	3.2655	1.0831	2.1679	3.4143	3.8443	2.6583	3.2044
C5	2.3397	2.2975	1.5125	1.3339		2.8403	2.4496	2.6463	3.3399	3.2655	2.2215	2.1679	1.0831	3.8443	3.4143	3.2044	2.6583
C6	2.3751	1.5561	2.4280	2.4496	2.8403		1.5493	3.3822	2.6140	2.2387	3.4154	3.1848	3.7734	1.0930	2.1955	1.0910	2.2156
C7	2.3751	2.4280	1.5561	2.8403	2.4496	1.5493		3.3822	2.6140	3.4154	2.2387	3.7734	3.1848	2.1955	1.0930	2.2156	1.0910
H8	1.0915	2.2029	2.2029	2.6463	2.6463	3.3822	3.3822		1.7904	2.6533	2.6533	3.5290	3.5290	3.8106	3.8106	4.2657	4.2657
H9	1.0941	2.2104	2.2104	3.3399	3.3399	2.6140	2.6140	1.7904		2.6901	2.6901	4.3371	4.3371	2.6023	2.6023	3.6916	3.6916
H10	2.2548	1.0895	3.2889	2.2215	3.2655	2.2387	3.4154	2.6533	2.6901		4.2944	2.6498	4.2866	2.5060	4.0410	2.7060	4.1987
H11	2.2548	3.2889	1.0895	3.2655	2.2215	3.4154	2.2387	2.6533	2.6901	4.2944		4.2866	2.6498	4.0410	2.5060	4.1987	2.7060
H12	3.3568	2.3096	3.3560	1.0831	2.1679	3.1848	3.7734	3.5290	4.3371	2.6498	4.2866		2.6438	4.1216	4.8140	3.0699	3.9711
H13	3.3568	3.3560	2.3096	2.1679	1.0831	3.7734	3.1848	3.5290	4.3371	4.2866	2.6498	2.6438		4.8140	4.1216	3.9711	3.0699
H14	2.7934	2.1904	3.1694	3.4143	3.8443	1.0930	2.1955	3.8106	2.6023	2.5060	4.0410	4.1216	4.8140		2.3402	1.7629	2.9537
H15	2.7934	3.1694	2.1904	3.8443	3.4143	2.1955	1.0930	3.8106	2.6023	4.0410	2.5060	4.8140	4.1216	2.3402		2.9537	1.7629
H16	3.3404	2.2079	3.2026	2.6583	3.2044	1.0910	2.2156	4.2657	3.6916	2.7060	4.1987	3.0699	3.9711	1.7629	2.9537		2.4001
H17	3.3404	3.2026	2.2079	3.2044	2.6583	2.2156	1.0910	4.2657	3.6916	4.1987	2.7060	3.9711	3.0699	2.9537	1.7629	2.4001

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.253	C1	C2	C6	100.367
C1	C2	H10	117.344	C1	C3	C5	100.253
C1	C3	C7	100.367	C1	C3	H11	117.344
C2	C1	C3	93.759	C2	C1	H8	112.853
C2	C1	H9	113.302	C2	C4	C5	107.478
C2	C4	H12	124.880	C2	C6	C7	102.869
C2	C6	H14	110.331	C2	C6	H16	111.840
C3	C1	H8	112.853	C3	C1	H9	113.302
C3	C5	C4	107.478	C3	C5	H13	124.880
C3	C7	C6	102.869	C3	C7	H15	110.331
C3	C7	H17	111.840	C4	C2	C6	105.927
C4	C2	H10	116.306	C4	C5	H13	127.205
C5	C3	C7	105.927	C5	C3	H11	116.306
C5	C4	H12	127.205	C6	C2	H10	114.452
C6	C7	H15	111.211	C6	C7	H17	112.951
C7	C3	H11	114.452	C7	C6	H14	111.211
C7	C6	H16	112.951	H8	C1	H9	110.017
H14	C6	H16	107.647	H15	C7	H17	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.487
2	C	0.064
3	C	0.064
4	C	-0.212
5	C	-0.212
6	C	-0.321
7	C	-0.321
8	H	0.143
9	H	0.141
10	H	0.177
11	H	0.177
12	H	0.119
13	H	0.119
14	H	0.142
15	H	0.142
16	H	0.132
17	H	0.132

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

	x	y	z	Total
	0.201	-0.332	0.000	0.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.521	-0.289	0.000
y	-0.289	-45.340	0.000
z	0.000	0.000	-42.133

Traceless
	x	y	z
x	1.216	-0.289	0.000
y	-0.289	-3.013	0.000
z	0.000	0.000	1.797

Polar
3z²-r²	3.594
x²-y²	2.819
xy	-0.289
xz	0.000
yz	0.000

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

	x	y	z
x	10.553	-0.568	0.000
y	-0.568	10.467	0.000
z	0.000	0.000	11.401

<r²> (average value of r²) Å²

<r²>	163.825
(<r²>)^1/2	12.799

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)