CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-272.524656
Energy at 298.15K	-272.536926
HF Energy	-272.524656
Nuclear repulsion energy	308.077065

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3128	21.32
2	A'	3174	3027	11.39
3	A'	3168	3022	42.98
4	A'	3163	3016	33.22
5	A'	3102	2959	49.55
6	A'	3093	2950	34.82
7	A'	1678	1600	1.12
8	A'	1554	1482	1.90
9	A'	1526	1455	5.45
10	A'	1361	1298	0.41
11	A'	1336	1274	1.46
12	A'	1215	1159	0.39
13	A'	1177	1122	6.82
14	A'	1144	1091	1.13
15	A'	1067	1017	2.34
16	A'	1005	959	0.40
17	A'	977	931	0.95
18	A'	936	893	1.63
19	A'	909	867	8.15
20	A'	842	803	0.99
21	A'	797	760	5.67
22	A'	754	720	45.57
23	A'	476	454	1.09
24	A'	384	367	2.34
25	A"	3250	3099	8.62
26	A"	3168	3021	67.55
27	A"	3145	3000	2.05
28	A"	3089	2946	27.74
29	A"	1534	1463	1.97
30	A"	1396	1331	11.33
31	A"	1336	1274	0.74
32	A"	1330	1268	0.09
33	A"	1320	1259	2.86
34	A"	1265	1206	0.64
35	A"	1212	1155	0.09
36	A"	1166	1112	0.39
37	A"	1081	1031	0.82
38	A"	998	952	0.01
39	A"	986	941	1.44
40	A"	954	910	2.38
41	A"	863	823	4.10
42	A"	822	784	1.52
43	A"	685	654	0.41
44	A"	491	468	0.12
45	A"	247	236	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34225.8 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 32641.1 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 B1B95/6-31G

A	B	C
0.13151	0.11460	0.10064

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	0.791	0.000
C2	0.222	0.250	1.126
C3	0.222	0.250	-1.126
C4	-1.124	0.785	0.671
C5	-1.124	0.785	-0.671
C6	0.222	-1.274	0.777
C7	0.222	-1.274	-0.777
H8	1.198	1.881	0.000
H9	2.130	0.349	0.000
H10	0.510	0.476	2.151
H11	0.510	0.476	-2.151
H12	-1.952	1.010	1.330
H13	-1.952	1.010	-1.330
H14	1.120	-1.755	1.174
H15	1.120	-1.755	-1.174
H16	-0.645	-1.784	1.200
H17	-0.645	-1.784	-1.200

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5444	1.5444	2.3514	2.3514	2.3857	2.3857	1.0914	1.0941	2.2609	2.2609	3.3631	3.3631	2.8038	2.8038	3.3497	3.3497
C2	1.5444		2.2526	1.5185	2.3083	1.5632	2.4379	2.2093	2.2179	1.0886	3.2982	2.3117	3.3668	2.1976	3.1806	2.2122	3.2093
C3	1.5444	2.2526		2.3083	1.5185	2.4379	1.5632	2.2093	2.2179	3.2982	1.0886	3.3668	2.3117	3.1806	2.1976	3.2093	2.2122
C4	2.3514	1.5185	2.3083		1.3417	2.4618	2.8539	2.6544	3.3512	2.2268	3.2760	1.0816	2.1768	3.4266	3.8588	2.6658	3.2135
C5	2.3514	2.3083	1.5185	1.3417		2.8539	2.4618	2.6544	3.3512	3.2760	2.2268	2.1768	1.0816	3.8588	3.4266	3.2135	2.6658
C6	2.3857	1.5632	2.4379	2.4618	2.8539		1.5536	3.3921	2.6225	2.2438	3.4234	3.2008	3.7917	1.0938	2.2006	1.0914	2.2180
C7	2.3857	2.4379	1.5632	2.8539	2.4618	1.5536		3.3921	2.6225	3.4234	2.2438	3.7917	3.2008	2.2006	1.0938	2.2180	1.0914
H8	1.0914	2.2093	2.2093	2.6544	2.6544	3.3921	3.3921		1.7927	2.6599	2.6599	3.5286	3.5286	3.8212	3.8212	4.2740	4.2740
H9	1.0941	2.2179	2.2179	3.3512	3.3512	2.6225	2.6225	1.7927		2.6961	2.6961	4.3436	4.3436	2.6122	2.6122	3.7002	3.7002
H10	2.2609	1.0886	3.2982	2.2268	3.2760	2.2438	3.4234	2.6599	2.6961		4.3029	2.6497	4.2972	2.5113	4.0504	2.7106	4.2041
H11	2.2609	3.2982	1.0886	3.2760	2.2268	3.4234	2.2438	2.6599	2.6961	4.3029		4.2972	2.6497	4.0504	2.5113	4.2041	2.7106
H12	3.3631	2.3117	3.3668	1.0816	2.1768	3.2008	3.7917	3.5286	4.3436	2.6497	4.2972		2.6597	4.1360	4.8321	3.0867	3.9888
H13	3.3631	3.3668	2.3117	2.1768	1.0816	3.7917	3.2008	3.5286	4.3436	4.2972	2.6497	2.6597		4.8321	4.1360	3.9888	3.0867
H14	2.8038	2.1976	3.1806	3.4266	3.8588	1.0938	2.2006	3.8212	2.6122	2.5113	4.0504	4.1360	4.8321		2.3471	1.7660	2.9584
H15	2.8038	3.1806	2.1976	3.8588	3.4266	2.2006	1.0938	3.8212	2.6122	4.0504	2.5113	4.8321	4.1360	2.3471		2.9584	1.7660
H16	3.3497	2.2122	3.2093	2.6658	3.2135	1.0914	2.2180	4.2740	3.7002	2.7106	4.2041	3.0867	3.9888	1.7660	2.9584		2.3999
H17	3.3497	3.2093	2.2122	3.2135	2.6658	2.2180	1.0914	4.2740	3.7002	4.2041	2.7106	3.9888	3.0867	2.9584	1.7660	2.3999

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.296	C1	C2	C6	100.291
C1	C2	H10	117.284	C1	C3	C5	100.296
C1	C3	C7	100.291	C1	C3	H11	117.284
C2	C1	C3	93.654	C2	C1	H8	112.767
C2	C1	H9	113.308	C2	C4	C5	107.454
C2	C4	H12	124.670	C2	C6	C7	102.920
C2	C6	H14	110.351	C2	C6	H16	111.646
C3	C1	H8	112.767	C3	C1	H9	113.308
C3	C5	C4	107.454	C3	C5	H13	124.670
C3	C7	C6	102.920	C3	C7	H15	110.351
C3	C7	H17	111.646	C4	C2	C6	106.029
C4	C2	H10	116.358	C4	C5	H13	127.542
C5	C3	C7	106.029	C5	C3	H11	116.358
C5	C4	H12	127.542	C6	C2	H10	114.397
C6	C7	H15	111.270	C6	C7	H17	112.813
C7	C3	H11	114.397	C7	C6	H14	111.270
C7	C6	H16	112.813	H8	C1	H9	110.226
H14	C6	H16	107.837	H15	C7	H17	107.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.265
3	C	-0.265
4	C	-0.095
5	C	-0.095
6	C	-0.278
7	C	-0.278
8	H	0.164
9	H	0.147
10	H	0.145
11	H	0.145
12	H	0.152
13	H	0.152
14	H	0.156
15	H	0.156
16	H	0.157
17	H	0.157

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

	x	y	z	Total
	0.096	-0.294	0.000	0.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.883	-0.387	0.000
y	-0.387	-44.453	0.000
z	0.000	0.000	-41.612

Traceless
	x	y	z
x	1.150	-0.387	0.000
y	-0.387	-2.706	0.000
z	0.000	0.000	1.556

Polar
3z²-r²	3.112
x²-y²	2.570
xy	-0.387
xz	0.000
yz	0.000

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

	x	y	z
x	9.385	-0.661	0.000
y	-0.661	8.721	0.000
z	0.000	0.000	10.244

<r²> (average value of r²) Å²

<r²>	164.430
(<r²>)^1/2	12.823

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)