CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-271.922356
Energy at 298.15K	-271.934624
HF Energy	-270.881071
Nuclear repulsion energy	307.778034

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3102	18.91
2	A'	3176	3002	28.62
3	A'	3172	2999	60.55
4	A'	3169	2996	10.59
5	A'	3118	2948	57.60
6	A'	3106	2936	41.20
7	A'	1661	1570	3.06
8	A'	1560	1475	0.36
9	A'	1539	1455	2.81
10	A'	1371	1296	0.35
11	A'	1348	1274	1.12
12	A'	1235	1167	0.74
13	A'	1167	1103	3.63
14	A'	1137	1075	1.00
15	A'	1067	1009	1.19
16	A'	997	943	0.56
17	A'	984	930	0.32
18	A'	940	889	1.03
19	A'	906	857	5.49
20	A'	840	794	0.20
21	A'	796	753	3.87
22	A'	736	696	49.97
23	A'	484	458	1.31
24	A'	385	364	3.13
25	A"	3256	3078	9.76
26	A"	3167	2994	76.76
27	A"	3155	2983	3.07
28	A"	3105	2935	30.79
29	A"	1534	1450	0.38
30	A"	1404	1327	7.65
31	A"	1343	1270	2.49
32	A"	1323	1250	0.00
33	A"	1316	1244	0.51
34	A"	1263	1194	0.27
35	A"	1228	1161	0.10
36	A"	1163	1100	0.29
37	A"	1073	1014	0.59
38	A"	987	933	0.00
39	A"	966	913	0.05
40	A"	933	882	3.84
41	A"	859	813	3.08
42	A"	819	774	1.38
43	A"	677	640	0.36
44	A"	484	457	0.09
45	A"	255	241	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34240.5 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 32371.0 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 QCISD/6-31+G**

A	B	C
0.13140	0.11442	0.10024

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.789	0.000
C2	0.223	0.247	1.127
C3	0.223	0.247	-1.127
C4	-1.125	0.789	0.674
C5	-1.125	0.789	-0.674
C6	0.223	-1.275	0.780
C7	0.223	-1.275	-0.780
H8	1.199	1.878	0.000
H9	2.129	0.350	0.000
H10	0.510	0.476	2.153
H11	0.510	0.476	-2.153
H12	-1.956	1.014	1.329
H13	-1.956	1.014	-1.329
H14	1.122	-1.755	1.174
H15	1.122	-1.755	-1.174
H16	-0.643	-1.787	1.203
H17	-0.643	-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		1.5437	1.5437	2.3511	2.3511	2.3847	2.3847	1.0911	1.0939	2.2612	2.2612	3.3655	3.3655	2.8024	2.8024	3.3494	3.3494
C2	1.5437		2.2542	1.5220	2.3139	1.5607	2.4395	2.2103	2.2171	1.0896	3.3003	2.3192	3.3719	2.1951	3.1799	2.2118	3.2116
C3	1.5437	2.2542		2.3139	1.5220	2.4395	1.5607	2.2103	2.2171	3.3003	1.0896	3.3719	2.3192	3.1799	2.1951	3.2116	2.2118
C4	2.3511	1.5220	2.3139		1.3475	2.4675	2.8618	2.6539	3.3523	2.2270	3.2804	1.0821	2.1801	3.4312	3.8649	2.6742	3.2238
C5	2.3511	2.3139	1.5220	1.3475		2.8618	2.4675	2.6539	3.3523	3.2804	2.2270	2.1801	1.0821	3.8649	3.4312	3.2238	2.6742
C6	2.3847	1.5607	2.4395	2.4675	2.8618		1.5595	3.3915	2.6235	2.2436	3.4275	3.2078	3.7994	1.0929	2.2037	1.0911	2.2230
C7	2.3847	2.4395	1.5607	2.8618	2.4675	1.5595		3.3915	2.6235	3.4275	2.2436	3.7994	3.2078	2.2037	1.0929	2.2230	1.0911
H8	1.0911	2.2103	2.2103	2.6539	2.6539	3.3915	3.3915		1.7885	2.6597	2.6597	3.5317	3.5317	3.8191	3.8191	4.2749	4.2749
H9	1.0939	2.2171	2.2171	3.3523	3.3523	2.6235	2.6235	1.7885		2.6965	2.6965	4.3474	4.3474	2.6127	2.6127	3.7011	3.7011
H10	2.2612	1.0896	3.3003	2.2270	3.2804	2.2436	3.4275	2.6597	2.6965		4.3054	2.6556	4.3007	2.5122	4.0523	2.7121	4.2085
H11	2.2612	3.3003	1.0896	3.2804	2.2270	3.4275	2.2436	2.6597	2.6965	4.3054		4.3007	2.6556	4.0523	2.5122	4.2085	2.7121
H12	3.3655	2.3192	3.3719	1.0821	2.1801	3.2078	3.7994	3.5317	4.3474	2.6556	4.3007		2.6580	4.1435	4.8384	3.0968	3.9980
H13	3.3655	3.3719	2.3192	2.1801	1.0821	3.7994	3.2078	3.5317	4.3474	4.3007	2.6556	2.6580		4.8384	4.1435	3.9980	3.0968
H14	2.8024	2.1951	3.1799	3.4312	3.8649	1.0929	2.2037	3.8191	2.6127	2.5122	4.0523	4.1435	4.8384		2.3482	1.7648	2.9602
H15	2.8024	3.1799	2.1951	3.8649	3.4312	2.2037	1.0929	3.8191	2.6127	4.0523	2.5122	4.8384	4.1435	2.3482		2.9602	1.7648
H16	3.3494	2.2118	3.2116	2.6742	3.2238	1.0911	2.2230	4.2749	3.7011	2.7121	4.2085	3.0968	3.9980	1.7648	2.9602		2.4054
H17	3.3494	3.2116	2.2118	3.2238	2.6742	2.2230	1.0911	4.2749	3.7011	4.2085	2.7121	3.9980	3.0968	2.9602	1.7648	2.4054

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.149	C1	C2	C6	100.380
C1	C2	H10	117.298	C1	C3	C5	100.149
C1	C3	C7	100.380	C1	C3	H11	117.298
C2	C1	C3	93.793	C2	C1	H8	112.922
C2	C1	H9	113.301	C2	C4	C5	107.328
C2	C4	H12	125.034	C2	C6	C7	102.859
C2	C6	H14	110.385	C2	C6	H16	111.818
C3	C1	H8	112.922	C3	C1	H9	113.301
C3	C5	C4	107.328	C3	C5	H13	125.034
C3	C7	C6	102.859	C3	C7	H15	110.385
C3	C7	H17	111.818	C4	C2	C6	106.333
C4	C2	H10	116.037	C4	C5	H13	127.265
C5	C3	C7	106.333	C5	C3	H11	116.037
C5	C4	H12	127.265	C6	C2	H10	114.507
C6	C7	H15	111.151	C6	C7	H17	112.809
C7	C3	H11	114.507	C7	C6	H14	111.151
C7	C6	H16	112.809	H8	C1	H9	109.880
H14	C6	H16	107.817	H15	C7	H17	107.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)