CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-271.997603
Energy at 298.15K	-272.009834
HF Energy	-270.906285
Nuclear repulsion energy	308.517618

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3071	17.59
2	A'	3166	2998	44.29
3	A'	3162	2994	24.18
4	A'	3149	2982	7.36
5	A'	3101	2937	45.26
6	A'	3086	2922	34.14
7	A'	1611	1526	0.80
8	A'	1550	1468	1.71
9	A'	1526	1446	7.11
10	A'	1350	1278	1.09
11	A'	1328	1258	2.61
12	A'	1207	1143	0.40
13	A'	1165	1103	6.57
14	A'	1120	1061	1.63
15	A'	1057	1002	1.27
16	A'	1002	949	0.56
17	A'	981	930	0.50
18	A'	942	892	1.32
19	A'	911	863	5.92
20	A'	837	793	0.77
21	A'	792	750	4.43
22	A'	727	688	49.93
23	A'	483	457	1.45
24	A'	383	362	3.47
25	A"	3218	3047	7.70
26	A"	3149	2983	0.63
27	A"	3145	2979	63.47
28	A"	3091	2927	24.35
29	A"	1527	1446	1.81
30	A"	1381	1308	11.13
31	A"	1320	1251	5.47
32	A"	1299	1230	0.12
33	A"	1293	1225	0.72
34	A"	1257	1190	0.66
35	A"	1205	1141	0.04
36	A"	1157	1096	0.31
37	A"	1065	1008	0.41
38	A"	985	933	0.04
39	A"	966	915	0.24
40	A"	905	857	4.75
41	A"	863	818	4.64
42	A"	815	772	1.56
43	A"	676	641	0.41
44	A"	484	459	0.13
45	A"	253	239	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33964.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 32168.0 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 MP2=FULL/6-311G*

A	B	C
0.13159	0.11534	0.10111

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.122	0.793	0.000
C2	0.223	0.251	1.125
C3	0.223	0.251	-1.125
C4	-1.122	0.778	0.675
C5	-1.122	0.778	-0.675
C6	0.223	-1.268	0.777
C7	0.223	-1.268	-0.777
H8	1.184	1.884	0.000
H9	2.128	0.357	0.000
H10	0.514	0.483	2.152
H11	0.514	0.483	-2.152
H12	-1.965	0.978	1.329
H13	-1.965	0.978	-1.329
H14	1.124	-1.748	1.172
H15	1.124	-1.748	-1.172
H16	-0.643	-1.780	1.203
H17	-0.643	-1.780	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5381	1.5381	2.3433	2.3433	2.3788	2.3788	1.0932	1.0962	2.2577	2.2577	3.3664	3.3664	2.7983	2.7983	3.3436	3.3436
C2	1.5381		2.2492	1.5131	2.3077	1.5586	2.4338	2.2033	2.2143	1.0925	3.2976	2.3153	3.3674	2.1935	3.1754	2.2092	3.2081
C3	1.5381	2.2492		2.3077	1.5131	2.4338	1.5586	2.2033	2.2143	3.2976	1.0925	3.3674	2.3153	3.1754	2.1935	3.2081	2.2092
C4	2.3433	1.5131	2.3077		1.3497	2.4507	2.8465	2.6452	3.3458	2.2241	3.2796	1.0860	2.1834	3.4166	3.8518	2.6549	3.2087
C5	2.3433	2.3077	1.5131	1.3497		2.8465	2.4507	2.6452	3.3458	3.2796	2.2241	2.1834	1.0860	3.8518	3.4166	3.2087	2.6549
C6	2.3788	1.5586	2.4338	2.4507	2.8465		1.5536	3.3858	2.6215	2.2450	3.4244	3.1845	3.7776	1.0946	2.1998	1.0925	2.2206
C7	2.3788	2.4338	1.5586	2.8465	2.4507	1.5536		3.3858	2.6215	3.4244	2.2450	3.7776	3.1845	2.1998	1.0946	2.2206	1.0925
H8	1.0932	2.2033	2.2033	2.6452	2.6452	3.3858	3.3858		1.7953	2.6543	2.6543	3.5363	3.5363	3.8173	3.8173	4.2672	4.2672
H9	1.0962	2.2143	2.2143	3.3458	3.3458	2.6215	2.6215	1.7953		2.6927	2.6927	4.3482	4.3482	2.6103	2.6103	3.7000	3.7000
H10	2.2577	1.0925	3.2976	2.2241	3.2796	2.2450	3.4244	2.6543	2.6927		4.3040	2.6592	4.3025	2.5117	4.0492	2.7123	4.2085
H11	2.2577	3.2976	1.0925	3.2796	2.2241	3.4244	2.2450	2.6543	2.6927	4.3040		4.3025	2.6592	4.0492	2.5117	4.2085	2.7123
H12	3.3664	2.3153	3.3674	1.0860	2.1834	3.1845	3.7776	3.5363	4.3482	2.6592	4.3025		2.6581	4.1235	4.8201	3.0611	3.9705
H13	3.3664	3.3674	2.3153	2.1834	1.0860	3.7776	3.1845	3.5363	4.3482	4.3025	2.6592	2.6581		4.8201	4.1235	3.9705	3.0611
H14	2.7983	2.1935	3.1754	3.4166	3.8518	1.0946	2.1998	3.8173	2.6103	2.5117	4.0492	4.1235	4.8201		2.3437	1.7677	2.9603
H15	2.7983	3.1754	2.1935	3.8518	3.4166	2.1998	1.0946	3.8173	2.6103	4.0492	2.5117	4.8201	4.1235	2.3437		2.9603	1.7677
H16	3.3436	2.2092	3.2081	2.6549	3.2087	1.0925	2.2206	4.2672	3.7000	2.7123	4.2085	3.0611	3.9705	1.7677	2.9603		2.4058
H17	3.3436	3.2081	2.2092	3.2087	2.6549	2.2206	1.0925	4.2672	3.7000	4.2085	2.7123	3.9705	3.0611	2.9603	1.7677	2.4058

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.346	C1	C2	C6	100.378
C1	C2	H10	117.228	C1	C3	C5	100.346
C1	C3	C7	100.378	C1	C3	H11	117.228
C2	C1	C3	93.970	C2	C1	H8	112.626
C2	C1	H9	113.339	C2	C4	C5	107.291
C2	C4	H12	125.144	C2	C6	C7	102.895
C2	C6	H14	110.305	C2	C6	H16	111.677
C3	C1	H8	112.626	C3	C1	H9	113.339
C3	C5	C4	107.291	C3	C5	H13	125.144
C3	C7	C6	102.895	C3	C7	H15	110.305
C3	C7	H17	111.677	C4	C2	C6	105.835
C4	C2	H10	116.267	C4	C5	H13	127.043
C5	C3	C7	105.835	C5	C3	H11	116.267
C5	C4	H12	127.043	C6	C2	H10	114.593
C6	C7	H15	111.158	C6	C7	H17	112.955
C7	C3	H11	114.593	C7	C6	H14	111.158
C7	C6	H16	112.955	H8	C1	H9	110.170
H14	C6	H16	107.842	H15	C7	H17	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)