CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-270.891638
Energy at 298.15K	-270.904265
HF Energy	-270.891638
Nuclear repulsion energy	309.180005

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3047	23.22
2	A'	3249	2942	16.59
3	A'	3245	2938	86.20
4	A'	3239	2933	31.33
5	A'	3197	2895	71.95
6	A'	3180	2880	44.69
7	A'	1798	1628	0.88
8	A'	1641	1486	0.31
9	A'	1619	1466	1.10
10	A'	1456	1319	0.92
11	A'	1436	1300	0.22
12	A'	1321	1196	0.94
13	A'	1243	1126	3.25
14	A'	1206	1092	1.01
15	A'	1124	1017	1.37
16	A'	1038	940	1.25
17	A'	1019	923	0.76
18	A'	977	885	1.23
19	A'	945	855	5.97
20	A'	879	796	0.13
21	A'	836	757	14.51
22	A'	811	734	23.59
23	A'	512	464	0.75
24	A'	411	372	1.58
25	A"	3337	3021	11.31
26	A"	3240	2934	106.09
27	A"	3223	2918	4.32
28	A"	3180	2879	32.74
29	A"	1613	1461	0.10
30	A"	1489	1348	8.90
31	A"	1436	1300	1.19
32	A"	1405	1273	0.22
33	A"	1401	1268	0.37
34	A"	1351	1223	0.26
35	A"	1313	1189	0.19
36	A"	1233	1117	0.67
37	A"	1143	1035	1.91
38	A"	1073	972	2.23
39	A"	1030	933	0.20
40	A"	994	900	1.51
41	A"	896	812	1.89
42	A"	859	778	2.29
43	A"	722	654	0.59
44	A"	519	470	0.14
45	A"	276	250	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35739.6 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 32362.2 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 HF/6-31G(2df,p)

A	B	C
0.13291	0.11490	0.10105

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.785	0.000
C2	0.221	0.245	1.121
C3	0.221	0.245	-1.121
C4	-1.122	0.790	0.660
C5	-1.122	0.790	-0.660
C6	0.221	-1.273	0.778
C7	0.221	-1.273	-0.778
H8	1.206	1.865	0.000
H9	2.121	0.345	0.000
H10	0.503	0.475	2.140
H11	0.503	0.475	-2.140
H12	-1.943	1.027	1.311
H13	-1.943	1.027	-1.311
H14	1.113	-1.753	1.170
H15	1.113	-1.753	-1.170
H16	-0.637	-1.785	1.198
H17	-0.637	-1.785	-1.198

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5387	1.5387	2.3443	2.3443	2.3790	2.3790	1.0836	1.0869	2.2506	2.2506	3.3473	3.3473	2.7941	2.7941	3.3390	3.3390
C2	1.5387		2.2412	1.5213	2.2959	1.5560	2.4311	2.2027	2.2083	1.0822	3.2807	2.3091	3.3480	2.1884	3.1674	2.2053	3.1987
C3	1.5387	2.2412		2.2959	1.5213	2.4311	1.5560	2.2027	2.2083	3.2807	1.0822	3.3480	2.3091	3.1674	2.1884	3.1987	2.2053
C4	2.3443	1.5213	2.2959		1.3193	2.4646	2.8510	2.6486	3.3399	2.2208	3.2524	1.0744	2.1481	3.4238	3.8482	2.6749	3.2117
C5	2.3443	2.2959	1.5213	1.3193		2.8510	2.4646	2.6486	3.3399	3.2524	2.2208	2.1481	1.0744	3.8482	3.4238	3.2117	2.6749
C6	2.3790	1.5560	2.4311	2.4646	2.8510		1.5568	3.3800	2.6144	2.2331	3.4132	3.2027	3.7868	1.0857	2.1956	1.0837	2.2144
C7	2.3790	2.4311	1.5560	2.8510	2.4646	1.5568		3.3800	2.6144	3.4132	2.2331	3.7868	3.2027	2.1956	1.0857	2.2144	1.0837
H8	1.0836	2.2027	2.2027	2.6486	2.6486	3.3800	3.3800		1.7741	2.6474	2.6474	3.5131	3.5131	3.8037	3.8037	4.2611	4.2611
H9	1.0869	2.2083	2.2083	3.3399	3.3399	2.6144	2.6144	1.7741		2.6863	2.6863	4.3248	4.3248	2.6052	2.6052	3.6852	3.6852
H10	2.2506	1.0822	3.2807	2.2208	3.2524	2.2331	3.4132	2.6474	2.6863		4.2799	2.6408	4.2659	2.5050	4.0358	2.7004	4.1886
H11	2.2506	3.2807	1.0822	3.2524	2.2208	3.4132	2.2331	2.6474	2.6863	4.2799		4.2659	2.6408	4.0358	2.5050	4.1886	2.7004
H12	3.3473	2.3091	3.3480	1.0744	2.1481	3.2027	3.7868	3.5131	4.3248	2.6408	4.2659		2.6225	4.1336	4.8189	3.1025	3.9884
H13	3.3473	3.3480	2.3091	2.1481	1.0744	3.7868	3.2027	3.5131	4.3248	4.2659	2.6408	2.6225		4.8189	4.1336	3.9884	3.1025
H14	2.7941	2.1884	3.1674	3.4238	3.8482	1.0857	2.1956	3.8037	2.6052	2.5050	4.0358	4.1336	4.8189		2.3394	1.7504	2.9441
H15	2.7941	3.1674	2.1884	3.8482	3.4238	2.1956	1.0857	3.8037	2.6052	4.0358	2.5050	4.8189	4.1336	2.3394		2.9441	1.7504
H16	3.3390	2.2053	3.1987	2.6749	3.2117	1.0837	2.2144	4.2611	3.6852	2.7004	4.1886	3.1025	3.9884	1.7504	2.9441		2.3954
H17	3.3390	3.1987	2.2053	3.2117	2.6749	2.2144	1.0837	4.2611	3.6852	4.1886	2.7004	3.9884	3.1025	2.9441	1.7504	2.3954

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.006	C1	C2	C6	100.480
C1	C2	H10	117.286	C1	C3	C5	100.006
C1	C3	C7	100.480	C1	C3	H11	117.286
C2	C1	C3	93.484	C2	C1	H8	113.129
C2	C1	H9	113.381	C2	C4	C5	107.637
C2	C4	H12	124.743	C2	C6	C7	102.704
C2	C6	H14	110.612	C2	C6	H16	112.078
C3	C1	H8	113.129	C3	C1	H9	113.381
C3	C5	C4	107.637	C3	C5	H13	124.743
C3	C7	C6	102.704	C3	C7	H15	110.612
C3	C7	H17	112.078	C4	C2	C6	106.423
C4	C2	H10	116.055	C4	C5	H13	127.335
C5	C3	C7	106.423	C5	C3	H11	116.055
C5	C4	H12	127.335	C6	C2	H10	114.461
C6	C7	H15	111.127	C6	C7	H17	112.762
C7	C3	H11	114.461	C7	C6	H14	111.127
C7	C6	H16	112.762	H8	C1	H9	109.640
H14	C6	H16	107.579	H15	C7	H17	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.108
3	C	-0.108
4	C	-0.143
5	C	-0.143
6	C	-0.245
7	C	-0.245
8	H	0.126
9	H	0.116
10	H	0.109
11	H	0.109
12	H	0.138
13	H	0.138
14	H	0.122
15	H	0.122
16	H	0.125
17	H	0.125

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

	x	y	z	Total
	0.022	-0.157	0.000	0.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.386	-0.437	0.000
y	-0.437	-44.873	0.000
z	0.000	0.000	-42.045

Traceless
	x	y	z
x	1.073	-0.437	0.000
y	-0.437	-2.657	0.000
z	0.000	0.000	1.584

Polar
3z²-r²	3.169
x²-y²	2.487
xy	-0.437
xz	0.000
yz	0.000

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

	x	y	z
x	9.322	-0.561	0.000
y	-0.561	8.864	0.000
z	0.000	0.000	10.363

<r²> (average value of r²) Å²

<r²>	163.918
(<r²>)^1/2	12.803

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)