CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-272.498062
Energy at 298.15K	-272.510278
HF Energy	-272.141122
Nuclear repulsion energy	307.991401

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3228	23.74
2	A'	3135	3135	45.92
3	A'	3132	3132	47.68
4	A'	3128	3128	13.22
5	A'	3081	3081	59.16
6	A'	3066	3066	42.37
7	A'	1629	1629	1.22
8	A'	1546	1546	1.07
9	A'	1521	1521	4.99
10	A'	1347	1347	0.56
11	A'	1323	1323	1.43
12	A'	1206	1206	0.38
13	A'	1163	1163	5.69
14	A'	1123	1123	1.28
15	A'	1052	1052	1.30
16	A'	987	987	0.62
17	A'	961	961	0.75
18	A'	923	923	1.09
19	A'	894	894	6.66
20	A'	832	832	0.45
21	A'	786	786	3.17
22	A'	728	728	47.58
23	A'	483	483	1.27
24	A'	384	384	3.21
25	A"	3203	3203	12.84
26	A"	3126	3126	81.93
27	A"	3115	3115	4.67
28	A"	3068	3068	29.60
29	A"	1522	1522	1.16
30	A"	1380	1380	10.78
31	A"	1319	1319	2.79
32	A"	1305	1305	0.03
33	A"	1296	1296	1.22
34	A"	1256	1256	0.55
35	A"	1202	1202	0.10
36	A"	1155	1155	0.40
37	A"	1065	1065	0.73
38	A"	975	975	0.01
39	A"	950	950	0.06
40	A"	922	922	5.04
41	A"	850	850	3.55
42	A"	810	810	1.94
43	A"	679	679	0.49
44	A"	488	488	0.14
45	A"	258	258	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33799.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33799.0 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 B2PLYP=FULL/6-311G*

A	B	C
0.13140	0.11458	0.10057

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.792	0.000
C2	0.222	0.250	1.127
C3	0.222	0.250	-1.127
C4	-1.124	0.785	0.671
C5	-1.124	0.785	-0.671
C6	0.222	-1.274	0.779
C7	0.222	-1.274	-0.779
H8	1.199	1.881	0.000
H9	2.131	0.354	0.000
H10	0.511	0.480	2.153
H11	0.511	0.480	-2.153
H12	-1.961	0.998	1.325
H13	-1.961	0.998	-1.325
H14	1.121	-1.755	1.175
H15	1.121	-1.755	-1.175
H16	-0.642	-1.787	1.203
H17	-0.642	-1.787	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5432	1.5432	2.3494	2.3494	2.3857	2.3857	1.0913	1.0943	2.2608	2.2608	3.3673	3.3673	2.8043	2.8043	3.3506	3.3506
C2	1.5432		2.2531	1.5189	2.3087	1.5632	2.4398	2.2091	2.2183	1.0902	3.2997	2.3164	3.3673	2.1975	3.1815	2.2141	3.2133
C3	1.5432	2.2531		2.3087	1.5189	2.4398	1.5632	2.2091	2.2183	3.2997	1.0902	3.3673	2.3164	3.1815	2.1975	3.2133	2.2141
C4	2.3494	1.5189	2.3087		1.3417	2.4626	2.8555	2.6541	3.3509	2.2275	3.2768	1.0836	2.1751	3.4269	3.8595	2.6707	3.2190
C5	2.3494	2.3087	1.5189	1.3417		2.8555	2.4626	2.6541	3.3509	3.2768	2.2275	2.1751	1.0836	3.8595	3.4269	3.2190	2.6707
C6	2.3857	1.5632	2.4398	2.4626	2.8555		1.5574	3.3926	2.6262	2.2461	3.4278	3.1977	3.7887	1.0930	2.2030	1.0909	2.2222
C7	2.3857	2.4398	1.5632	2.8555	2.4626	1.5574		3.3926	2.6262	3.4278	2.2461	3.7887	3.1977	2.2030	1.0930	2.2222	1.0909
H8	1.0913	2.2091	2.2091	2.6541	2.6541	3.3926	3.3926		1.7887	2.6589	2.6589	3.5384	3.5384	3.8213	3.8213	4.2761	4.2761
H9	1.0943	2.2183	2.2183	3.3509	3.3509	2.6262	2.6262	1.7887		2.6968	2.6968	4.3488	4.3488	2.6166	2.6166	3.7035	3.7035
H10	2.2608	1.0902	3.2997	2.2275	3.2768	2.2461	3.4278	2.6589	2.6968		4.3051	2.6575	4.2983	2.5141	4.0539	2.7140	4.2104
H11	2.2608	3.2997	1.0902	3.2768	2.2275	3.4278	2.2461	2.6589	2.6968	4.3051		4.2983	2.6575	4.0539	2.5141	4.2104	2.7140
H12	3.3673	2.3164	3.3673	1.0836	2.1751	3.1977	3.7887	3.5384	4.3488	2.6575	4.2983		2.6509	4.1345	4.8292	3.0837	3.9862
H13	3.3673	3.3673	2.3164	2.1751	1.0836	3.7887	3.1977	3.5384	4.3488	4.2983	2.6575	2.6509		4.8292	4.1345	3.9862	3.0837
H14	2.8043	2.1975	3.1815	3.4269	3.8595	1.0930	2.2030	3.8213	2.6166	2.5141	4.0539	4.1345	4.8292		2.3491	1.7625	2.9598
H15	2.8043	3.1815	2.1975	3.8595	3.4269	2.2030	1.0930	3.8213	2.6166	4.0539	2.5141	4.8292	4.1345	2.3491		2.9598	1.7625
H16	3.3506	2.2141	3.2133	2.6707	3.2190	1.0909	2.2222	4.2761	3.7035	2.7140	4.2104	3.0837	3.9862	1.7625	2.9598		2.4068
H17	3.3506	3.2133	2.2141	3.2190	2.6707	2.2222	1.0909	4.2761	3.7035	4.2104	2.7140	3.9862	3.0837	2.9598	1.7625	2.4068

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.214	C1	C2	C6	100.347
C1	C2	H10	117.267	C1	C3	C5	100.214
C1	C3	C7	100.347	C1	C3	H11	117.267
C2	C1	C3	93.775	C2	C1	H8	112.847
C2	C1	H9	113.406	C2	C4	C5	107.459
C2	C4	H12	124.925	C2	C6	C7	102.856
C2	C6	H14	110.391	C2	C6	H16	111.838
C3	C1	H8	112.847	C3	C1	H9	113.406
C3	C5	C4	107.459	C3	C5	H13	124.925
C3	C7	C6	102.856	C3	C7	H15	110.391
C3	C7	H17	111.838	C4	C2	C6	106.062
C4	C2	H10	116.278	C4	C5	H13	127.166
C5	C3	C7	106.062	C5	C3	H11	116.278
C5	C4	H12	127.166	C6	C2	H10	114.489
C6	C7	H15	111.234	C6	C7	H17	112.910
C7	C3	H11	114.489	C7	C6	H14	111.234
C7	C6	H16	112.910	H8	C1	H9	109.842
H14	C6	H16	107.624	H15	C7	H17	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)