CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-272.651104
Energy at 298.15K	-272.663276
HF Energy	-272.651104
Nuclear repulsion energy	307.860219

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3115	15.99
2	A'	3125	3016	21.96
3	A'	3123	3013	51.46
4	A'	3119	3010	9.36
5	A'	3067	2960	49.63
6	A'	3052	2945	38.12
7	A'	1656	1598	1.66
8	A'	1483	1431	0.96
9	A'	1457	1406	3.84
10	A'	1318	1272	0.56
11	A'	1306	1261	0.85
12	A'	1185	1144	0.22
13	A'	1139	1099	5.13
14	A'	1101	1063	1.11
15	A'	1033	997	1.52
16	A'	982	947	0.35
17	A'	963	930	0.38
18	A'	925	893	0.69
19	A'	896	864	6.02
20	A'	814	786	0.79
21	A'	781	754	5.00
22	A'	725	700	36.41
23	A'	475	458	0.98
24	A'	378	365	2.10
25	A"	3201	3089	7.86
26	A"	3118	3009	70.27
27	A"	3106	2997	2.57
28	A"	3054	2947	26.51
29	A"	1456	1405	0.81
30	A"	1360	1312	7.56
31	A"	1296	1251	2.00
32	A"	1270	1226	0.00
33	A"	1264	1220	0.69
34	A"	1227	1184	0.30
35	A"	1191	1150	0.21
36	A"	1129	1089	0.26
37	A"	1043	1007	0.72
38	A"	964	930	0.03
39	A"	953	920	0.49
40	A"	930	898	4.20
41	A"	851	821	3.82
42	A"	806	778	1.90
43	A"	674	650	0.64
44	A"	485	468	0.17
45	A"	252	243	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33480.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 32308.5 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 B3PW91/cc-pVDZ

A	B	C
0.13142	0.11460	0.10066

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.125	0.794	0.000
C2	0.223	0.249	1.124
C3	0.223	0.249	-1.124
C4	-1.124	0.783	0.671
C5	-1.124	0.783	-0.671
C6	0.223	-1.272	0.776
C7	0.223	-1.272	-0.776
H8	1.192	1.892	0.000
H9	2.138	0.358	0.000
H10	0.513	0.479	2.159
H11	0.513	0.479	-2.159
H12	-1.966	0.999	1.332
H13	-1.966	0.999	-1.332
H14	1.128	-1.757	1.177
H15	1.128	-1.757	-1.177
H16	-0.646	-1.790	1.208
H17	-0.646	-1.790	-1.208

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5408	1.5408	2.3471	2.3471	2.3843	2.3843	1.1001	1.1028	2.2658	2.2658	3.3718	3.3718	2.8094	2.8094	3.3576	3.3576
C2	1.5408		2.2486	1.5181	2.3073	1.5607	2.4347	2.2138	2.2231	1.0982	3.3036	2.3231	3.3743	2.2016	3.1842	2.2187	3.2177
C3	1.5408	2.2486		2.3073	1.5181	2.4347	1.5607	2.2138	2.2231	3.3036	1.0982	3.3743	2.3231	3.1842	2.2016	3.2177	2.2187
C4	2.3471	1.5181	2.3073		1.3427	2.4593	2.8519	2.6540	3.3573	2.2324	3.2833	1.0916	2.1836	3.4318	3.8648	2.6713	3.2216
C5	2.3471	2.3073	1.5181	1.3427		2.8519	2.4593	2.6540	3.3573	3.2833	2.2324	2.1836	1.0916	3.8648	3.4318	3.2216	2.6713
C6	2.3843	1.5607	2.4347	2.4593	2.8519		1.5529	3.3990	2.6319	2.2491	3.4297	3.2028	3.7940	1.1018	2.2065	1.1000	2.2272
C7	2.3843	2.4347	1.5607	2.8519	2.4593	1.5529		3.3990	2.6319	3.4297	2.2491	3.7940	3.2028	2.2065	1.1018	2.2272	1.1000
H8	1.1001	2.2138	2.2138	2.6540	2.6540	3.3990	3.3990		1.8024	2.6681	2.6681	3.5413	3.5413	3.8348	3.8348	4.2890	4.2890
H9	1.1028	2.2231	2.2231	3.3573	3.3573	2.6319	2.6319	1.8024		2.7046	2.7046	4.3618	4.3618	2.6228	2.6228	3.7181	3.7181
H10	2.2658	1.0982	3.3036	2.2324	3.2833	2.2491	3.4297	2.6681	2.7046		4.3171	2.6642	4.3125	2.5180	4.0620	2.7193	4.2215
H11	2.2658	3.3036	1.0982	3.2833	2.2324	3.4297	2.2491	2.6681	2.7046	4.3171		4.3125	2.6642	4.0620	2.5180	4.2215	2.7193
H12	3.3718	2.3231	3.3743	1.0916	2.1836	3.2028	3.7940	3.5413	4.3618	2.6642	4.3125		2.6637	4.1462	4.8436	3.0883	3.9963
H13	3.3718	3.3743	2.3231	2.1836	1.0916	3.7940	3.2028	3.5413	4.3618	4.3125	2.6642	2.6637		4.8436	4.1462	3.9963	3.0883
H14	2.8094	2.2016	3.1842	3.4318	3.8648	1.1018	2.2065	3.8348	2.6228	2.5180	4.0620	4.1462	4.8436		2.3534	1.7745	2.9720
H15	2.8094	3.1842	2.2016	3.8648	3.4318	2.2065	1.1018	3.8348	2.6228	4.0620	2.5180	4.8436	4.1462	2.3534		2.9720	1.7745
H16	3.3576	2.2187	3.2177	2.6713	3.2216	1.1000	2.2272	4.2890	3.7181	2.7193	4.2215	3.0883	3.9963	1.7745	2.9720		2.4152
H17	3.3576	3.2177	2.2187	3.2216	2.6713	2.2272	1.1000	4.2890	3.7181	4.2215	2.7193	3.9963	3.0883	2.9720	1.7745	2.4152

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.224	C1	C2	C6	100.484
C1	C2	H10	117.327	C1	C3	C5	100.224
C1	C3	C7	100.484	C1	C3	H11	117.327
C2	C1	C3	93.721	C2	C1	H8	112.850
C2	C1	H9	113.447	C2	C4	C5	107.361
C2	C4	H12	124.987	C2	C6	C7	102.878
C2	C6	H14	110.374	C2	C6	H16	111.831
C3	C1	H8	112.850	C3	C1	H9	113.447
C3	C5	C4	107.361	C3	C5	H13	124.987
C3	C7	C6	102.878	C3	C7	H15	110.374
C3	C7	H17	111.831	C4	C2	C6	106.020
C4	C2	H10	116.217	C4	C5	H13	127.233
C5	C3	C7	106.020	C5	C3	H11	116.217
C5	C4	H12	127.233	C6	C2	H10	114.412
C6	C7	H15	111.302	C6	C7	H17	113.076
C7	C3	H11	114.412	C7	C6	H14	111.302
C7	C6	H16	113.076	H8	C1	H9	109.812
H14	C6	H16	107.405	H15	C7	H17	107.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.067
2	C	-0.118
3	C	-0.118
4	C	0.012
5	C	0.012
6	C	0.009
7	C	0.009
8	H	0.029
9	H	0.019
10	H	-0.014
11	H	-0.014
12	H	-0.006
13	H	-0.006
14	H	0.031
15	H	0.031
16	H	0.029
17	H	0.029

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

	x	y	z	Total
	0.139	-0.278	0.000	0.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.296	-0.347	0.000
y	-0.347	-44.768	0.000
z	0.000	0.000	-41.991

Traceless
	x	y	z
x	1.083	-0.347	0.000
y	-0.347	-2.624	0.000
z	0.000	0.000	1.541

Polar
3z²-r²	3.083
x²-y²	2.472
xy	-0.347
xz	0.000
yz	0.000

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

	x	y	z
x	10.114	-0.655	0.000
y	-0.655	9.598	0.000
z	0.000	0.000	10.981

<r²> (average value of r²) Å²

<r²>	164.853
(<r²>)^1/2	12.839

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)