CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-272.407521
Energy at 298.15K	-272.419493
HF Energy	-272.407521
Nuclear repulsion energy	306.848888

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3102	26.14
2	A'	3042	3011	18.04
3	A'	3041	3009	63.73
4	A'	3036	3005	21.56
5	A'	2989	2958	58.61
6	A'	2973	2942	44.08
7	A'	1591	1575	1.76
8	A'	1475	1459	1.24
9	A'	1449	1433	5.95
10	A'	1286	1273	0.60
11	A'	1269	1256	1.52
12	A'	1151	1139	0.24
13	A'	1118	1107	6.42
14	A'	1080	1069	1.42
15	A'	1010	1000	1.24
16	A'	959	949	0.42
17	A'	930	920	0.70
18	A'	897	888	0.96
19	A'	868	859	7.09
20	A'	799	791	0.69
21	A'	758	751	3.29
22	A'	695	688	46.49
23	A'	463	458	1.32
24	A'	366	362	3.24
25	A"	3109	3077	15.17
26	A"	3037	3005	80.80
27	A"	3023	2992	4.39
28	A"	2977	2946	29.47
29	A"	1452	1437	1.36
30	A"	1324	1310	10.14
31	A"	1263	1250	2.57
32	A"	1246	1233	0.33
33	A"	1236	1223	1.37
34	A"	1202	1190	0.70
35	A"	1150	1138	0.17
36	A"	1109	1097	0.31
37	A"	1022	1011	0.63
38	A"	941	931	0.00
39	A"	917	908	0.01
40	A"	885	876	5.68
41	A"	825	817	4.24
42	A"	784	776	1.71
43	A"	658	651	0.59
44	A"	473	468	0.18
45	A"	249	247	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32631.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 32292.3 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 PBEPBEultrafine/6-311G*

A	B	C
0.13032	0.11390	0.10004

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.797	0.000
C2	0.223	0.253	1.130
C3	0.223	0.253	-1.130
C4	-1.128	0.784	0.674
C5	-1.128	0.784	-0.674
C6	0.223	-1.276	0.780
C7	0.223	-1.276	-0.780
H8	1.199	1.895	0.000
H9	2.142	0.358	0.000
H10	0.515	0.483	2.165
H11	0.515	0.483	-2.165
H12	-1.974	0.987	1.335
H13	-1.974	0.987	-1.335
H14	1.129	-1.761	1.181
H15	1.129	-1.761	-1.181
H16	-0.647	-1.794	1.210
H17	-0.647	-1.794	-1.210

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5475	1.5475	2.3560	2.3560	2.3937	2.3937	1.1006	1.1036	2.2721	2.2721	3.3839	3.3839	2.8175	2.8175	3.3669	3.3669
C2	1.5475		2.2600	1.5216	2.3151	1.5694	2.4471	2.2193	2.2295	1.0991	3.3154	2.3252	3.3823	2.2091	3.1966	2.2262	3.2289
C3	1.5475	2.2600		2.3151	1.5216	2.4471	1.5694	2.2193	2.2295	3.3154	1.0991	3.3823	2.3252	3.1966	2.2091	3.2289	2.2262
C4	2.3560	1.5216	2.3151		1.3471	2.4664	2.8608	2.6650	3.3658	2.2389	3.2931	1.0927	2.1887	3.4390	3.8740	2.6773	3.2293
C5	2.3560	2.3151	1.5216	1.3471		2.8608	2.4664	2.6650	3.3658	3.2931	2.2389	2.1887	1.0927	3.8740	3.4390	3.2293	2.6773
C6	2.3937	1.5694	2.4471	2.4664	2.8608		1.5599	3.4090	2.6385	2.2576	3.4423	3.2027	3.7975	1.1023	2.2134	1.1001	2.2328
C7	2.3937	2.4471	1.5694	2.8608	2.4664	1.5599		3.4090	2.6385	3.4423	2.2576	3.7975	3.2027	2.2134	1.1023	2.2328	1.1001
H8	1.1006	2.2193	2.2193	2.6650	2.6650	3.4090	3.4090		1.8040	2.6738	2.6738	3.5600	3.5600	3.8431	3.8431	4.2994	4.2994
H9	1.1036	2.2295	2.2295	3.3658	3.3658	2.6385	2.6385	1.8040		2.7110	2.7110	4.3726	4.3726	2.6290	2.6290	3.7249	3.7249
H10	2.2721	1.0991	3.3154	2.2389	3.2931	2.2576	3.4423	2.6738	2.7110		4.3292	2.6714	4.3236	2.5254	4.0747	2.7285	4.2335
H11	2.2721	3.3154	1.0991	3.2931	2.2389	3.4423	2.2576	2.6738	2.7110	4.3292		4.3236	2.6714	4.0747	2.5254	4.2335	2.7285
H12	3.3839	2.3252	3.3823	1.0927	2.1887	3.2027	3.7975	3.5600	4.3726	2.6714	4.3236		2.6697	4.1470	4.8480	3.0839	3.9965
H13	3.3839	3.3823	2.3252	2.1887	1.0927	3.7975	3.2027	3.5600	4.3726	4.3236	2.6714	2.6697		4.8480	4.1470	3.9965	3.0839
H14	2.8175	2.2091	3.1966	3.4390	3.8740	1.1023	2.2134	3.8431	2.6290	2.5254	4.0747	4.1470	4.8480		2.3619	1.7758	2.9783
H15	2.8175	3.1966	2.2091	3.8740	3.4390	2.2134	1.1023	3.8431	2.6290	4.0747	2.5254	4.8480	4.1470	2.3619		2.9783	1.7758
H16	3.3669	2.2262	3.2289	2.6773	3.2293	1.1001	2.2328	4.2994	3.7249	2.7285	4.2335	3.0839	3.9965	1.7758	2.9783		2.4203
H17	3.3669	3.2289	2.2262	3.2293	2.6773	2.2328	1.1001	4.2994	3.7249	4.2335	2.7285	3.9965	3.0839	2.9783	1.7758	2.4203

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.289	C1	C2	C6	100.344
C1	C2	H10	117.294	C1	C3	C5	100.289
C1	C3	C7	100.344	C1	C3	H11	117.294
C2	C1	C3	93.811	C2	C1	H8	112.791
C2	C1	H9	113.434	C2	C4	C5	107.457
C2	C4	H12	124.786	C2	C6	C7	102.889
C2	C6	H14	110.327	C2	C6	H16	111.810
C3	C1	H8	112.791	C3	C1	H9	113.434
C3	C5	C4	107.457	C3	C5	H13	124.786
C3	C7	C6	102.889	C3	C7	H15	110.327
C3	C7	H17	111.810	C4	C2	C6	105.856
C4	C2	H10	116.442	C4	C5	H13	127.241
C5	C3	C7	105.856	C5	C3	H11	116.442
C5	C4	H12	127.241	C6	C2	H10	114.410
C6	C7	H15	111.334	C6	C7	H17	113.023
C7	C3	H11	114.410	C7	C6	H14	111.334
C7	C6	H16	113.023	H8	C1	H9	109.861
H14	C6	H16	107.478	H15	C7	H17	107.478

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.375
2	C	-0.292
3	C	-0.292
4	C	-0.133
5	C	-0.133
6	C	-0.400
7	C	-0.400
8	H	0.219
9	H	0.206
10	H	0.189
11	H	0.189
12	H	0.178
13	H	0.178
14	H	0.216
15	H	0.216
16	H	0.217
17	H	0.217

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

	x	y	z	Total
	0.123	-0.299	0.000	0.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.667	-0.368	0.000
y	-0.368	-45.604	0.000
z	0.000	0.000	-42.473

Traceless
	x	y	z
x	1.372	-0.368	0.000
y	-0.368	-3.035	0.000
z	0.000	0.000	1.663

Polar
3z²-r²	3.326
x²-y²	2.938
xy	-0.368
xz	0.000
yz	0.000

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

	x	y	z
x	10.536	-0.652	0.000
y	-0.652	10.209	0.000
z	0.000	0.000	11.311

<r²> (average value of r²) Å²

<r²>	166.080
(<r²>)^1/2	12.887

All results from a given calculation for C₇H₁₀ (Norbornene)

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

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)