CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-270.908078
Energy at 298.15K	-270.920718
HF Energy	-270.908078
Nuclear repulsion energy	309.111175

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3049	29.98
2	A'	3259	2948	21.03
3	A'	3253	2942	97.35
4	A'	3247	2937	51.87
5	A'	3207	2901	88.23
6	A'	3190	2885	50.40
7	A'	1790	1619	1.60
8	A'	1655	1497	0.55
9	A'	1633	1477	2.22
10	A'	1462	1322	0.56
11	A'	1441	1303	0.72
12	A'	1327	1200	1.10
13	A'	1251	1132	4.39
14	A'	1209	1093	1.07
15	A'	1130	1022	1.64
16	A'	1042	942	1.49
17	A'	1022	924	0.80
18	A'	979	885	1.99
19	A'	946	855	7.43
20	A'	883	798	0.24
21	A'	836	756	10.29
22	A'	806	729	43.40
23	A'	516	467	1.20
24	A'	413	373	2.86
25	A"	3343	3023	18.46
26	A"	3252	2941	127.38
27	A"	3229	2920	5.86
28	A"	3188	2884	38.39
29	A"	1627	1471	0.38
30	A"	1495	1352	10.70
31	A"	1444	1306	2.35
32	A"	1412	1277	0.13
33	A"	1406	1272	0.79
34	A"	1360	1230	0.46
35	A"	1321	1194	0.09
36	A"	1241	1123	0.87
37	A"	1150	1040	1.62
38	A"	1067	965	2.40
39	A"	1033	934	0.09
40	A"	996	901	1.45
41	A"	899	813	2.51
42	A"	863	780	2.87
43	A"	724	655	0.49
44	A"	520	471	0.12
45	A"	279	252	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35856.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 32429.0 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 HF/6-311G*

A	B	C
0.13280	0.11489	0.10101

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.784	0.000
C2	0.221	0.245	1.121
C3	0.221	0.245	-1.121
C4	-1.123	0.790	0.661
C5	-1.123	0.790	-0.661
C6	0.221	-1.272	0.778
C7	0.221	-1.272	-0.778
H8	1.209	1.864	0.000
H9	2.122	0.346	0.000
H10	0.503	0.476	2.140
H11	0.503	0.476	-2.140
H12	-1.946	1.026	1.311
H13	-1.946	1.026	-1.311
H14	1.112	-1.752	1.171
H15	1.112	-1.752	-1.171
H16	-0.635	-1.786	1.198
H17	-0.635	-1.786	-1.198

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5390	1.5390	2.3453	2.3453	2.3783	2.3783	1.0831	1.0865	2.2509	2.2509	3.3498	3.3498	2.7936	2.7936	3.3387	3.3387
C2	1.5390		2.2427	1.5217	2.2977	1.5560	2.4315	2.2032	2.2086	1.0820	3.2820	2.3116	3.3498	2.1876	3.1681	2.2056	3.2000
C3	1.5390	2.2427		2.2977	1.5217	2.4315	1.5560	2.2032	2.2086	3.2820	1.0820	3.3498	2.3116	3.1681	2.1876	3.2000	2.2056
C4	2.3453	1.5217	2.2977		1.3217	2.4642	2.8513	2.6515	3.3407	2.2207	3.2541	1.0750	2.1493	3.4228	3.8484	2.6758	3.2137
C5	2.3453	2.2977	1.5217	1.3217		2.8513	2.4642	2.6515	3.3407	3.2541	2.2207	2.1493	1.0750	3.8484	3.4228	3.2137	2.6758
C6	2.3783	1.5560	2.4315	2.4642	2.8513		1.5566	3.3794	2.6145	2.2338	3.4137	3.2038	3.7874	1.0852	2.1960	1.0831	2.2146
C7	2.3783	2.4315	1.5560	2.8513	2.4642	1.5566		3.3794	2.6145	3.4137	2.2338	3.7874	3.2038	2.1960	1.0852	2.2146	1.0831
H8	1.0831	2.2032	2.2032	2.6515	2.6515	3.3794	3.3794		1.7713	2.6474	2.6474	3.5177	3.5177	3.8024	3.8024	4.2615	4.2615
H9	1.0865	2.2086	2.2086	3.3407	3.3407	2.6145	2.6145	1.7713		2.6867	2.6867	4.3272	4.3272	2.6061	2.6061	3.6850	3.6850
H10	2.2509	1.0820	3.2820	2.2207	3.2541	2.2338	3.4137	2.6474	2.6867		4.2809	2.6437	4.2673	2.5047	4.0370	2.7010	4.1900
H11	2.2509	3.2820	1.0820	3.2541	2.2207	3.4137	2.2338	2.6474	2.6867	4.2809		4.2673	2.6437	4.0370	2.5047	4.1900	2.7010
H12	3.3498	2.3116	3.3498	1.0750	2.1493	3.2038	3.7874	3.5177	4.3272	2.6437	4.2673		2.6210	4.1342	4.8196	3.1049	3.9903
H13	3.3498	3.3498	2.3116	2.1493	1.0750	3.7874	3.2038	3.5177	4.3272	4.2673	2.6437	2.6210		4.8196	4.1342	3.9903	3.1049
H14	2.7936	2.1876	3.1681	3.4228	3.8484	1.0852	2.1960	3.8024	2.6061	2.5047	4.0370	4.1342	4.8196		2.3414	1.7476	2.9438
H15	2.7936	3.1681	2.1876	3.8484	3.4228	2.1960	1.0852	3.8024	2.6061	4.0370	2.5047	4.8196	4.1342	2.3414		2.9438	1.7476
H16	3.3387	2.2056	3.2000	2.6758	3.2137	1.0831	2.2146	4.2615	3.6850	2.7010	4.1900	3.1049	3.9903	1.7476	2.9438		2.3969
H17	3.3387	3.2000	2.2056	3.2137	2.6758	2.2146	1.0831	4.2615	3.6850	4.1900	2.7010	3.9903	3.1049	2.9438	1.7476	2.3969

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.036	C1	C2	C6	100.428
C1	C2	H10	117.295	C1	C3	C5	100.036
C1	C3	C7	100.428	C1	C3	H11	117.295
C2	C1	C3	93.541	C2	C1	H8	113.185
C2	C1	H9	113.414	C2	C4	C5	107.616
C2	C4	H12	124.910	C2	C6	C7	102.736
C2	C6	H14	110.575	C2	C6	H16	112.144
C3	C1	H8	113.185	C3	C1	H9	113.414
C3	C5	C4	107.616	C3	C5	H13	124.910
C3	C7	C6	102.736	C3	C7	H15	110.575
C3	C7	H17	112.144	C4	C2	C6	106.386
C4	C2	H10	116.028	C4	C5	H13	127.184
C5	C3	C7	106.386	C5	C3	H11	116.028
C5	C4	H12	127.184	C6	C2	H10	114.528
C6	C7	H15	111.197	C6	C7	H17	112.822
C7	C3	H11	114.528	C7	C6	H14	111.197
C7	C6	H16	112.822	H8	C1	H9	109.450
H14	C6	H16	107.400	H15	C7	H17	107.400

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.364
2	C	-0.302
3	C	-0.302
4	C	-0.180
5	C	-0.180
6	C	-0.389
7	C	-0.389
8	H	0.217
9	H	0.206
10	H	0.206
11	H	0.206
12	H	0.208
13	H	0.208
14	H	0.212
15	H	0.212
16	H	0.215
17	H	0.215

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

	x	y	z	Total
	0.078	-0.213	0.000	0.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.929	-0.448	0.000
y	-0.448	-45.829	0.000
z	0.000	0.000	-42.474

Traceless
	x	y	z
x	1.223	-0.448	0.000
y	-0.448	-3.127	0.000
z	0.000	0.000	1.904

Polar
3z²-r²	3.809
x²-y²	2.900
xy	-0.448
xz	0.000
yz	0.000

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

	x	y	z
x	9.522	-0.510	0.000
y	-0.510	9.240	0.000
z	0.000	0.000	10.639

<r²> (average value of r²) Å²

<r²>	164.380
(<r²>)^1/2	12.821

All results from a given calculation for C₇H₁₀ (Norbornene)

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

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)