CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-272.437145
Energy at 298.15K	-272.449348
HF Energy	-272.437145
Nuclear repulsion energy	308.676505

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3102	18.09
2	A'	3150	3006	36.31
3	A'	3147	3003	38.82
4	A'	3142	2998	7.85
5	A'	3091	2950	48.31
6	A'	3076	2936	36.23
7	A'	1676	1599	1.17
8	A'	1523	1454	0.77
9	A'	1496	1428	3.15
10	A'	1341	1279	0.45
11	A'	1327	1267	0.88
12	A'	1204	1149	0.29
13	A'	1157	1104	5.46
14	A'	1122	1071	1.07
15	A'	1048	1000	1.44
16	A'	992	947	0.32
17	A'	971	927	0.35
18	A'	933	890	0.78
19	A'	903	861	5.59
20	A'	827	789	0.71
21	A'	787	751	5.17
22	A'	734	701	36.40
23	A'	479	457	0.90
24	A'	380	363	2.01
25	A"	3225	3077	7.80
26	A"	3139	2996	66.50
27	A"	3132	2989	3.83
28	A"	3079	2938	26.09
29	A"	1496	1428	0.71
30	A"	1382	1319	8.11
31	A"	1317	1257	2.56
32	A"	1294	1235	0.24
33	A"	1286	1228	0.44
34	A"	1246	1189	0.49
35	A"	1208	1153	0.18
36	A"	1147	1095	0.34
37	A"	1057	1009	0.88
38	A"	976	931	0.01
39	A"	963	919	0.38
40	A"	939	896	4.75
41	A"	857	818	3.47
42	A"	812	775	1.62
43	A"	679	648	0.56
44	A"	488	466	0.20
45	A"	254	242	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33866.1 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 32318.4 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/6-31G**

A	B	C
0.13206	0.11515	0.10113

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.791	0.000
C2	0.222	0.250	1.122
C3	0.222	0.250	-1.122
C4	-1.122	0.782	0.669
C5	-1.122	0.782	-0.669
C6	0.222	-1.269	0.776
C7	0.222	-1.269	-0.776
H8	1.192	1.882	0.000
H9	2.129	0.353	0.000
H10	0.512	0.478	2.151
H11	0.512	0.478	-2.151
H12	-1.959	0.993	1.326
H13	-1.959	0.993	-1.326
H14	1.122	-1.751	1.172
H15	1.122	-1.751	-1.172
H16	-0.643	-1.785	1.203
H17	-0.643	-1.785	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5379	1.5379	2.3427	2.3427	2.3788	2.3788	1.0937	1.0966	2.2576	2.2576	3.3616	3.3616	2.7993	2.7993	3.3464	3.3464
C2	1.5379		2.2450	1.5148	2.3019	1.5583	2.4313	2.2060	2.2152	1.0922	3.2937	2.3131	3.3624	2.1950	3.1748	2.2121	3.2082
C3	1.5379	2.2450		2.3019	1.5148	2.4313	1.5583	2.2060	2.2152	3.2937	1.0922	3.3624	2.3131	3.1748	2.1950	3.2082	2.2121
C4	2.3427	1.5148	2.3019		1.3382	2.4549	2.8465	2.6481	3.3464	2.2262	3.2729	1.0850	2.1742	3.4217	3.8529	2.6652	3.2128
C5	2.3427	2.3019	1.5148	1.3382		2.8465	2.4549	2.6481	3.3464	3.2729	2.2262	2.1742	1.0850	3.8529	3.4217	3.2128	2.6652
C6	2.3788	1.5583	2.4313	2.4549	2.8465		1.5514	3.3878	2.6214	2.2422	3.4205	3.1904	3.7808	1.0953	2.1990	1.0933	2.2196
C7	2.3788	2.4313	1.5583	2.8465	2.4549	1.5514		3.3878	2.6214	3.4205	2.2422	3.7808	3.1904	2.1990	1.0953	2.2196	1.0933
H8	1.0937	2.2060	2.2060	2.6481	2.6481	3.3878	3.3878		1.7931	2.6571	2.6571	3.5326	3.5326	3.8187	3.8187	4.2732	4.2732
H9	1.0966	2.2152	2.2152	3.3464	3.3464	2.6214	2.6214	1.7931		2.6935	2.6935	4.3449	4.3449	2.6109	2.6109	3.7013	3.7013
H10	2.2576	1.0922	3.2937	2.2262	3.2729	2.2422	3.4205	2.6571	2.6935		4.3011	2.6550	4.2964	2.5100	4.0473	2.7113	4.2066
H11	2.2576	3.2937	1.0922	3.2729	2.2262	3.4205	2.2422	2.6571	2.6935	4.3011		4.2964	2.6550	4.0473	2.5100	4.2066	2.7113
H12	3.3616	2.3131	3.3624	1.0850	2.1742	3.1904	3.7808	3.5326	4.3449	2.6550	4.2964		2.6528	4.1292	4.8236	3.0764	3.9805
H13	3.3616	3.3624	2.3131	2.1742	1.0850	3.7808	3.1904	3.5326	4.3449	4.2964	2.6550	2.6528		4.8236	4.1292	3.9805	3.0764
H14	2.7993	2.1950	3.1748	3.4217	3.8529	1.0953	2.1990	3.8187	2.6109	2.5100	4.0473	4.1292	4.8236		2.3437	1.7656	2.9587
H15	2.7993	3.1748	2.1950	3.8529	3.4217	2.1990	1.0953	3.8187	2.6109	4.0473	2.5100	4.8236	4.1292	2.3437		2.9587	1.7656
H16	3.3464	2.2121	3.2082	2.6652	3.2128	1.0933	2.2196	4.2732	3.7013	2.7113	4.2066	3.0764	3.9805	1.7656	2.9587		2.4051
H17	3.3464	3.2082	2.2121	3.2128	2.6652	2.2196	1.0933	4.2732	3.7013	4.2066	2.7113	3.9805	3.0764	2.9587	1.7656	2.4051

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.243	C1	C2	C6	100.401
C1	C2	H10	117.259	C1	C3	C5	100.243
C1	C3	C7	100.401	C1	C3	H11	117.259
C2	C1	C3	93.754	C2	C1	H8	112.828
C2	C1	H9	113.399	C2	C4	C5	107.414
C2	C4	H12	124.849	C2	C6	C7	102.858
C2	C6	H14	110.396	C2	C6	H16	111.875
C3	C1	H8	112.828	C3	C1	H9	113.399
C3	C5	C4	107.414	C3	C5	H13	124.849
C3	C7	C6	102.858	C3	C7	H15	110.396
C3	C7	H17	111.875	C4	C2	C6	106.026
C4	C2	H10	116.343	C4	C5	H13	127.285
C5	C3	C7	106.026	C5	C3	H11	116.343
C5	C4	H12	127.285	C6	C2	H10	114.394
C6	C7	H15	111.202	C6	C7	H17	112.980
C7	C3	H11	114.394	C7	C6	H14	111.202
C7	C6	H16	112.980	H8	C1	H9	109.900
H14	C6	H16	107.546	H15	C7	H17	107.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	-0.180
3	C	-0.180
4	C	-0.084
5	C	-0.084
6	C	-0.228
7	C	-0.228
8	H	0.130
9	H	0.114
10	H	0.111
11	H	0.111
12	H	0.114
13	H	0.114
14	H	0.125
15	H	0.125
16	H	0.127
17	H	0.127

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

	x	y	z	Total
	0.077	-0.262	0.000	0.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.776	-0.368	0.000
y	-0.368	-44.311	0.000
z	0.000	0.000	-41.568

Traceless
	x	y	z
x	1.164	-0.368	0.000
y	-0.368	-2.639	0.000
z	0.000	0.000	1.475

Polar
3z²-r²	2.951
x²-y²	2.535
xy	-0.368
xz	0.000
yz	0.000

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

	x	y	z
x	9.639	-0.663	0.000
y	-0.663	8.987	0.000
z	0.000	0.000	10.456

<r²> (average value of r²) Å²

<r²>	163.833
(<r²>)^1/2	12.800

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)