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	-272.530870
Energy at 298.15K	-272.543092
HF Energy	-272.155490
Nuclear repulsion energy	307.983145

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'	3229	3229	18.72
2	A'	3132	3132	36.91
3	A'	3130	3130	44.80
4	A'	3125	3125	13.53
5	A'	3077	3077	53.75
6	A'	3062	3062	39.59
7	A'	1626	1626	1.29
8	A'	1528	1528	0.88
9	A'	1505	1505	4.57
10	A'	1338	1338	0.46
11	A'	1318	1318	1.28
12	A'	1199	1199	0.34
13	A'	1155	1155	5.15
14	A'	1117	1117	1.15
15	A'	1046	1046	1.28
16	A'	983	983	0.51
17	A'	958	958	0.80
18	A'	921	921	0.85
19	A'	891	891	6.52
20	A'	827	827	0.39
21	A'	783	783	3.31
22	A'	730	730	43.86
23	A'	481	481	1.03
24	A'	383	383	2.71
25	A"	3204	3204	9.11
26	A"	3125	3125	73.49
27	A"	3113	3113	3.91
28	A"	3065	3065	27.94
29	A"	1504	1504	0.97
30	A"	1373	1373	9.76
31	A"	1311	1311	2.36
32	A"	1297	1297	0.09
33	A"	1290	1290	0.87
34	A"	1246	1246	0.49
35	A"	1198	1198	0.11
36	A"	1149	1149	0.36
37	A"	1058	1058	0.71
38	A"	972	972	0.00
39	A"	954	954	0.56
40	A"	928	928	4.10
41	A"	847	847	3.31
42	A"	807	807	1.70
43	A"	678	678	0.52
44	A"	486	486	0.14
45	A"	255	255	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33701.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33701.3 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 B2PLYP=FULL/6-311G**

A	B	C
0.13141	0.11455	0.10055

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	1.128	0.792	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	0.779
C7	0.222	-1.274	-0.779
H8	1.197	1.881	0.000
H9	2.130	0.351	0.000
H10	0.509	0.479	2.152
H11	0.509	0.479	-2.152
H12	-1.959	1.001	1.326
H13	-1.959	1.001	-1.326
H14	1.122	-1.754	1.173
H15	1.122	-1.754	-1.173
H16	-0.643	-1.786	1.203
H17	-0.643	-1.786	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5434	1.5434	2.3501	2.3501	2.3866	2.3866	1.0913	1.0942	2.2611	2.2611	3.3663	3.3663	2.8029	2.8029	3.3506	3.3506
C2	1.5434		2.2528	1.5189	2.3086	1.5637	2.4403	2.2084	2.2174	1.0895	3.2991	2.3156	3.3667	2.1973	3.1802	2.2136	3.2122
C3	1.5434	2.2528		2.3086	1.5189	2.4403	1.5637	2.2084	2.2174	3.2991	1.0895	3.3667	2.3156	3.1802	2.1973	3.2122	2.2136
C4	2.3501	1.5189	2.3086		1.3416	2.4631	2.8561	2.6529	3.3506	2.2265	3.2760	1.0827	2.1747	3.4271	3.8591	2.6690	3.2172
C5	2.3501	2.3086	1.5189	1.3416		2.8561	2.4631	2.6529	3.3506	3.2760	2.2265	2.1747	1.0827	3.8591	3.4271	3.2172	2.6690
C6	2.3866	1.5637	2.4403	2.4631	2.8561		1.5581	3.3929	2.6243	2.2456	3.4277	3.1991	3.7901	1.0929	2.2023	1.0909	2.2220
C7	2.3866	2.4403	1.5637	2.8561	2.4631	1.5581		3.3929	2.6243	3.4277	2.2456	3.7901	3.1991	2.2023	1.0929	2.2220	1.0909
H8	1.0913	2.2084	2.2084	2.6529	2.6529	3.3929	3.3929		1.7917	2.6589	2.6589	3.5344	3.5344	3.8201	3.8201	4.2749	4.2749
H9	1.0942	2.2174	2.2174	3.3506	3.3506	2.6243	2.6243	1.7917		2.6970	2.6970	4.3472	4.3472	2.6120	2.6120	3.7014	3.7014
H10	2.2611	1.0895	3.2991	2.2265	3.2760	2.2456	3.4277	2.6589	2.6970		4.3044	2.6551	4.2967	2.5139	4.0521	2.7128	4.2086
H11	2.2611	3.2991	1.0895	3.2760	2.2265	3.4277	2.2456	2.6589	2.6970	4.3044		4.2967	2.6551	4.0521	2.5139	4.2086	2.7128
H12	3.3663	2.3156	3.3667	1.0827	2.1747	3.1991	3.7901	3.5344	4.3472	2.6551	4.2967		2.6513	4.1358	4.8296	3.0840	3.9860
H13	3.3663	3.3667	2.3156	2.1747	1.0827	3.7901	3.1991	3.5344	4.3472	4.2967	2.6551	2.6513		4.8296	4.1358	3.9860	3.0840
H14	2.8029	2.1973	3.1802	3.4271	3.8591	1.0929	2.2023	3.8201	2.6120	2.5139	4.0521	4.1358	4.8296		2.3463	1.7656	2.9598
H15	2.8029	3.1802	2.1973	3.8591	3.4271	2.2023	1.0929	3.8201	2.6120	4.0521	2.5139	4.8296	4.1358	2.3463		2.9598	1.7656
H16	3.3506	2.2136	3.2122	2.6690	3.2172	1.0909	2.2220	4.2749	3.7014	2.7128	4.2086	3.0840	3.9860	1.7656	2.9598		2.4051
H17	3.3506	3.2122	2.2136	3.2172	2.6690	2.2220	1.0909	4.2749	3.7014	4.2086	2.7128	3.9860	3.0840	2.9598	1.7656	2.4051

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.244	C1	C2	C6	100.365
C1	C2	H10	117.314	C1	C3	C5	100.244
C1	C3	C7	100.365	C1	C3	H11	117.314
C2	C1	C3	93.738	C2	C1	H8	112.773
C2	C1	H9	113.322	C2	C4	C5	107.453
C2	C4	H12	124.915	C2	C6	C7	102.834
C2	C6	H14	110.348	C2	C6	H16	111.764
C3	C1	H8	112.773	C3	C1	H9	113.322
C3	C5	C4	107.453	C3	C5	H13	124.915
C3	C7	C6	102.834	C3	C7	H15	110.348
C3	C7	H17	111.764	C4	C2	C6	106.066
C4	C2	H10	116.235	C4	C5	H13	127.214
C5	C3	C7	106.066	C5	C3	H11	116.235
C5	C4	H12	127.214	C6	C2	H10	114.447
C6	C7	H15	111.136	C6	C7	H17	112.845
C7	C3	H11	114.447	C7	C6	H14	111.136
C7	C6	H16	112.845	H8	C1	H9	110.131
H14	C6	H16	107.904	H15	C7	H17	107.904

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)