CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-272.822996
Energy at 298.15K	-272.835200
HF Energy	-272.822996
Nuclear repulsion energy	308.192480

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3098	18.00
2	A'	3103	3000	12.61
3	A'	3099	2996	56.17
4	A'	3095	2992	27.16
5	A'	3053	2951	56.49
6	A'	3039	2937	40.87
7	A'	1636	1581	2.35
8	A'	1517	1466	0.67
9	A'	1495	1445	4.39
10	A'	1330	1286	0.43
11	A'	1307	1264	1.10
12	A'	1189	1150	0.19
13	A'	1148	1110	4.94
14	A'	1116	1079	1.18
15	A'	1040	1005	1.29
16	A'	974	941	0.61
17	A'	940	908	1.17
18	A'	907	877	0.85
19	A'	879	850	7.47
20	A'	821	794	0.44
21	A'	775	750	2.40
22	A'	729	705	41.35
23	A'	480	464	1.10
24	A'	381	369	2.61
25	A"	3180	3074	9.76
26	A"	3099	2996	76.52
27	A"	3081	2978	4.38
28	A"	3040	2939	27.31
29	A"	1495	1446	0.93
30	A"	1367	1321	9.90
31	A"	1303	1259	1.11
32	A"	1297	1254	0.01
33	A"	1286	1243	1.65
34	A"	1239	1198	0.47
35	A"	1186	1146	0.21
36	A"	1140	1102	0.36
37	A"	1056	1020	0.90
38	A"	966	934	0.64
39	A"	959	927	1.20
40	A"	918	887	2.96
41	A"	837	809	2.86
42	A"	800	773	1.86
43	A"	678	655	0.64
44	A"	487	471	0.16
45	A"	260	251	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33463.8 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 32349.5 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.13170	0.11450	0.10063

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.790	0.000
C2	0.221	0.250	1.125
C3	0.221	0.250	-1.125
C4	-1.123	0.787	0.667
C5	-1.123	0.787	-0.667
C6	0.221	-1.276	0.779
C7	0.221	-1.276	-0.779
H8	1.204	1.877	0.000
H9	2.129	0.350	0.000
H10	0.507	0.478	2.150
H11	0.507	0.478	-2.150
H12	-1.955	1.007	1.321
H13	-1.955	1.007	-1.321
H14	1.118	-1.755	1.174
H15	1.118	-1.755	-1.174
H16	-0.641	-1.788	1.202
H17	-0.641	-1.788	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5439	1.5439	2.3492	2.3492	2.3874	2.3874	1.0892	1.0918	2.2598	2.2598	3.3625	3.3625	2.8028	2.8028	3.3507	3.3507
C2	1.5439		2.2509	1.5184	2.3039	1.5648	2.4400	2.2086	2.2172	1.0873	3.2954	2.3123	3.3604	2.1971	3.1797	2.2143	3.2117
C3	1.5439	2.2509		2.3039	1.5184	2.4400	1.5648	2.2086	2.2172	3.2954	1.0873	3.3604	2.3123	3.1797	2.1971	3.2117	2.2143
C4	2.3492	1.5184	2.3039		1.3340	2.4648	2.8553	2.6543	3.3481	2.2249	3.2688	1.0808	2.1661	3.4266	3.8565	2.6740	3.2183
C5	2.3492	2.3039	1.5184	1.3340		2.8553	2.4648	2.6543	3.3481	3.2688	2.2249	2.1661	1.0808	3.8565	3.4266	3.2183	2.6740
C6	2.3874	1.5648	2.4400	2.4648	2.8553		1.5572	3.3927	2.6248	2.2440	3.4250	3.2000	3.7886	1.0908	2.2011	1.0888	2.2202
C7	2.3874	2.4400	1.5648	2.8553	2.4648	1.5572		3.3927	2.6248	3.4250	2.2440	3.7886	3.2000	2.2011	1.0908	2.2202	1.0888
H8	1.0892	2.2086	2.2086	2.6543	2.6543	3.3927	3.3927		1.7850	2.6580	2.6580	3.5326	3.5326	3.8178	3.8178	4.2754	4.2754
H9	1.0918	2.2172	2.2172	3.3481	3.3481	2.6248	2.6248	1.7850		2.6960	2.6960	4.3421	4.3421	2.6137	2.6137	3.7000	3.7000
H10	2.2598	1.0873	3.2954	2.2249	3.2688	2.2440	3.4250	2.6580	2.6960		4.2993	2.6509	4.2877	2.5122	4.0499	2.7107	4.2053
H11	2.2598	3.2954	1.0873	3.2688	2.2249	3.4250	2.2440	2.6580	2.6960	4.2993		4.2877	2.6509	4.0499	2.5122	4.2053	2.7107
H12	3.3625	2.3123	3.3604	1.0808	2.1661	3.2000	3.7886	3.5326	4.3421	2.6509	4.2877		2.6416	4.1343	4.8262	3.0904	3.9877
H13	3.3625	3.3604	2.3123	2.1661	1.0808	3.7886	3.2000	3.5326	4.3421	4.2877	2.6509	2.6416		4.8262	4.1343	3.9877	3.0904
H14	2.8028	2.1971	3.1797	3.4266	3.8565	1.0908	2.2011	3.8178	2.6137	2.5122	4.0499	4.1343	4.8262		2.3471	1.7596	2.9563
H15	2.8028	3.1797	2.1971	3.8565	3.4266	2.2011	1.0908	3.8178	2.6137	4.0499	2.5122	4.8262	4.1343	2.3471		2.9563	1.7596
H16	3.3507	2.2143	3.2117	2.6740	3.2183	1.0888	2.2202	4.2754	3.7000	2.7107	4.2053	3.0904	3.9877	1.7596	2.9563		2.4043
H17	3.3507	3.2117	2.2143	3.2183	2.6740	2.2202	1.0888	4.2754	3.7000	4.2053	2.7107	3.9877	3.0904	2.9563	1.7596	2.4043

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.197	C1	C2	C6	100.342
C1	C2	H10	117.322	C1	C3	C5	100.197
C1	C3	C7	100.342	C1	C3	H11	117.322
C2	C1	C3	93.603	C2	C1	H8	112.893
C2	C1	H9	113.428	C2	C4	C5	107.574
C2	C4	H12	124.804	C2	C6	C7	102.806
C2	C6	H14	110.380	C2	C6	H16	111.869
C3	C1	H8	112.893	C3	C1	H9	113.428
C3	C5	C4	107.574	C3	C5	H13	124.804
C3	C7	C6	102.806	C3	C7	H15	110.380
C3	C7	H17	111.869	C4	C2	C6	106.143
C4	C2	H10	116.289	C4	C5	H13	127.224
C5	C3	C7	106.143	C5	C3	H11	116.289
C5	C4	H12	127.224	C6	C2	H10	114.377
C6	C7	H15	111.227	C6	C7	H17	112.893
C7	C3	H11	114.377	C7	C6	H14	111.227
C7	C6	H16	112.893	H8	C1	H9	109.861
H14	C6	H16	107.674	H15	C7	H17	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	0.006
3	C	0.006
4	C	-0.178
5	C	-0.178
6	C	-0.181
7	C	-0.181
8	H	0.079
9	H	0.074
10	H	0.070
11	H	0.070
12	H	0.112
13	H	0.112
14	H	0.091
15	H	0.091
16	H	0.083
17	H	0.083

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

	x	y	z	Total
	0.166	-0.272	0.000	0.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.985	-0.296	0.000
y	-0.296	-45.553	0.000
z	0.000	0.000	-42.599

Traceless
	x	y	z
x	1.091	-0.296	0.000
y	-0.296	-2.761	0.000
z	0.000	0.000	1.670

Polar
3z²-r²	3.340
x²-y²	2.568
xy	-0.296
xz	0.000
yz	0.000

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

	x	y	z
x	10.647	-0.587	0.000
y	-0.587	10.517	0.000
z	0.000	0.000	11.514

<r²> (average value of r²) Å²

<r²>	165.061
(<r²>)^1/2	12.848

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)