CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.272479
Energy at 298.15K	-272.284699
HF Energy	-270.950351
Nuclear repulsion energy	310.330654

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3083	11.97
2	A'	3161	3007	35.51
3	A'	3156	3002	9.01
4	A'	3150	2997	16.63
5	A'	3099	2949	43.52
6	A'	3080	2930	33.01
7	A'	1607	1529	3.28
8	A'	1527	1453	1.24
9	A'	1501	1428	5.92
10	A'	1336	1271	0.47
11	A'	1318	1254	2.00
12	A'	1191	1134	0.13
13	A'	1158	1102	5.52
14	A'	1105	1052	1.31
15	A'	1044	994	0.95
16	A'	998	949	0.41
17	A'	973	926	0.62
18	A'	936	891	1.07
19	A'	908	863	5.90
20	A'	824	784	0.46
21	A'	788	749	6.92
22	A'	731	696	41.11
23	A'	472	449	1.19
24	A'	378	359	3.02
25	A"	3211	3054	5.79
26	A"	3147	2994	42.79
27	A"	3142	2990	10.32
28	A"	3088	2938	21.74
29	A"	1506	1433	1.55
30	A"	1369	1303	8.58
31	A"	1310	1246	2.86
32	A"	1290	1228	0.00
33	A"	1271	1209	1.46
34	A"	1251	1190	0.75
35	A"	1190	1132	0.14
36	A"	1141	1085	0.21
37	A"	1050	999	0.53
38	A"	975	927	0.00
39	A"	963	917	0.01
40	A"	936	891	4.64
41	A"	858	816	4.43
42	A"	808	769	1.08
43	A"	673	641	0.65
44	A"	485	461	0.12
45	A"	245	233	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33794.2 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 32151.8 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/aug-cc-pVTZ

A	B	C
0.13278	0.11684	0.10254

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.118	0.791	0.000
C2	0.223	0.254	1.120
C3	0.223	0.254	-1.120
C4	-1.117	0.767	0.671
C5	-1.117	0.767	-0.671
C6	0.223	-1.259	0.773
C7	0.223	-1.259	-0.773
H8	1.182	1.876	0.000
H9	2.112	0.344	0.000
H10	0.510	0.483	2.140
H11	0.510	0.483	-2.140
H12	-1.959	0.958	1.317
H13	-1.959	0.958	-1.317
H14	1.122	-1.732	1.163
H15	1.122	-1.732	-1.163
H16	-0.642	-1.765	1.193
H17	-0.642	-1.765	-1.193

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5306	1.5306	2.3335	2.3335	2.3661	2.3661	1.0873	1.0898	2.2458	2.2458	3.3514	3.3514	2.7779	2.7779	3.3245	3.3245
C2	1.5306		2.2390	1.5028	2.2939	1.5519	2.4228	2.1919	2.1980	1.0850	3.2804	2.3011	3.3453	2.1810	3.1564	2.1977	3.1894
C3	1.5306	2.2390		2.2939	1.5028	2.4228	1.5519	2.1919	2.1980	3.2804	1.0850	3.3453	2.3011	3.1564	2.1810	3.1894	2.1977
C4	2.3335	1.5028	2.2939		1.3415	2.4302	2.8248	2.6394	3.3249	2.2109	3.2604	1.0786	2.1670	3.3910	3.8233	2.6280	3.1792
C5	2.3335	2.2939	1.5028	1.3415		2.8248	2.4302	2.6394	3.3249	3.2604	2.2109	2.1670	1.0786	3.8233	3.3910	3.1792	2.6280
C6	2.3661	1.5519	2.4228	2.4302	2.8248		1.5460	3.3681	2.5952	2.2330	3.4064	3.1573	3.7469	1.0886	2.1862	1.0865	2.2066
C7	2.3661	2.4228	1.5519	2.8248	2.4302	1.5460		3.3681	2.5952	3.4064	2.2330	3.7469	3.1573	2.1862	1.0886	2.2066	1.0865
H8	1.0873	2.1919	2.1919	2.6394	2.6394	3.3681	3.3681		1.7924	2.6403	2.6403	3.5279	3.5279	3.7915	3.7915	4.2435	4.2435
H9	1.0898	2.1980	2.1980	3.3249	3.3249	2.5952	2.5952	1.7924		2.6767	2.6767	4.3228	4.3228	2.5772	2.5772	3.6681	3.6681
H10	2.2458	1.0850	3.2804	2.2109	3.2604	2.2330	3.4064	2.6403	2.6767		4.2803	2.6465	4.2749	2.4977	4.0238	2.6982	4.1825
H11	2.2458	3.2804	1.0850	3.2604	2.2109	3.4064	2.2330	2.6403	2.6767	4.2803		4.2749	2.6465	4.0238	2.4977	4.1825	2.6982
H12	3.3514	2.3011	3.3453	1.0786	2.1670	3.1573	3.7469	3.5279	4.3228	2.6465	4.2749		2.6332	4.0932	4.7830	3.0271	3.9302
H13	3.3514	3.3453	2.3011	2.1670	1.0786	3.7469	3.1573	3.5279	4.3228	4.2749	2.6465	2.6332		4.7830	4.0932	3.9302	3.0271
H14	2.7779	2.1810	3.1564	3.3910	3.8233	1.0886	2.1862	3.7915	2.5772	2.4977	4.0238	4.0932	4.7830		2.3252	1.7645	2.9431
H15	2.7779	3.1564	2.1810	3.8233	3.3910	2.1862	1.0886	3.7915	2.5772	4.0238	2.4977	4.7830	4.0932	2.3252		2.9431	1.7645
H16	3.3245	2.1977	3.1894	2.6280	3.1792	1.0865	2.2066	4.2435	3.6681	2.6982	4.1825	3.0271	3.9302	1.7645	2.9431		2.3861
H17	3.3245	3.1894	2.1977	3.1792	2.6280	2.2066	1.0865	4.2435	3.6681	4.1825	2.6982	3.9302	3.0271	2.9431	1.7645	2.3861

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.575	C1	C2	C6	100.273
C1	C2	H10	117.310	C1	C3	C5	100.575
C1	C3	C7	100.273	C1	C3	H11	117.310
C2	C1	C3	94.011	C2	C1	H8	112.605
C2	C1	H9	112.944	C2	C4	C5	107.376
C2	C4	H12	125.298	C2	C6	C7	102.902
C2	C6	H14	110.138	C2	C6	H16	111.591
C3	C1	H8	112.605	C3	C1	H9	112.944
C3	C5	C4	107.376	C3	C5	H13	125.298
C3	C7	C6	102.902	C3	C7	H15	110.138
C3	C7	H17	111.591	C4	C2	C6	105.403
C4	C2	H10	116.454	C4	C5	H13	126.784
C5	C3	C7	105.403	C5	C3	H11	116.454
C5	C4	H12	126.784	C6	C2	H10	114.577
C6	C7	H15	110.971	C6	C7	H17	112.744
C7	C3	H11	114.577	C7	C6	H14	110.971
C7	C6	H16	112.744	H8	C1	H9	110.824
H14	C6	H16	108.438	H15	C7	H17	108.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)