CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-272.355547
Energy at 298.15K	-272.367850
HF Energy	-272.355547
Nuclear repulsion energy	307.322567

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3133	20.87
2	A'	3167	3029	11.74
3	A'	3162	3025	43.76
4	A'	3156	3019	32.19
5	A'	3096	2961	48.26
6	A'	3087	2953	35.44
7	A'	1669	1596	1.03
8	A'	1553	1486	1.97
9	A'	1526	1460	5.80
10	A'	1360	1301	0.41
11	A'	1333	1275	1.51
12	A'	1214	1162	0.41
13	A'	1177	1126	7.19
14	A'	1143	1093	1.17
15	A'	1069	1022	2.32
16	A'	1004	961	0.47
17	A'	974	931	1.02
18	A'	935	894	1.46
19	A'	907	868	9.28
20	A'	844	808	0.87
21	A'	799	765	3.91
22	A'	754	721	48.27
23	A'	485	464	1.29
24	A'	392	375	2.78
25	A"	3244	3104	8.27
26	A"	3160	3022	67.69
27	A"	3139	3003	1.98
28	A"	3081	2948	27.83
29	A"	1533	1467	2.07
30	A"	1392	1332	12.09
31	A"	1335	1277	0.65
32	A"	1329	1271	0.04
33	A"	1318	1261	3.04
34	A"	1265	1210	0.64
35	A"	1209	1156	0.12
36	A"	1166	1115	0.44
37	A"	1083	1036	0.85
38	A"	997	954	0.01
39	A"	982	939	1.56
40	A"	952	910	2.34
41	A"	860	823	3.77
42	A"	823	787	2.11
43	A"	692	662	0.42
44	A"	497	476	0.14
45	A"	257	246	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34196.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 32712.7 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 HSEh1PBE/6-31G

A	B	C
0.13093	0.11401	0.10009

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.793	0.000
C2	0.222	0.250	1.129
C3	0.222	0.250	-1.129
C4	-1.127	0.788	0.672
C5	-1.127	0.788	-0.672
C6	0.222	-1.278	0.779
C7	0.222	-1.278	-0.779
H8	1.201	1.884	0.000
H9	2.136	0.351	0.000
H10	0.511	0.476	2.156
H11	0.511	0.476	-2.156
H12	-1.955	1.016	1.333
H13	-1.955	1.016	-1.333
H14	1.123	-1.759	1.177
H15	1.123	-1.759	-1.177
H16	-0.647	-1.789	1.203
H17	-0.647	-1.789	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5484	1.5484	2.3568	2.3568	2.3917	2.3917	1.0937	1.0963	2.2663	2.2663	3.3699	3.3699	2.8103	2.8103	3.3581	3.3581
C2	1.5484		2.2580	1.5223	2.3137	1.5670	2.4439	2.2145	2.2242	1.0910	3.3058	2.3168	3.3743	2.2024	3.1882	2.2175	3.2171
C3	1.5484	2.2580		2.3137	1.5223	2.4439	1.5670	2.2145	2.2242	3.3058	1.0910	3.3743	2.3168	3.1882	2.2024	3.2171	2.2175
C4	2.3568	1.5223	2.3137		1.3445	2.4692	2.8621	2.6592	3.3595	2.2320	3.2834	1.0835	2.1812	3.4357	3.8688	2.6745	3.2230
C5	2.3568	2.3137	1.5223	1.3445		2.8621	2.4692	2.6592	3.3595	3.2834	2.2320	2.1812	1.0835	3.8688	3.4357	3.2230	2.6745
C6	2.3917	1.5670	2.4439	2.4692	2.8621		1.5577	3.4002	2.6310	2.2488	3.4315	3.2101	3.8022	1.0962	2.2063	1.0938	2.2235
C7	2.3917	2.4439	1.5670	2.8621	2.4692	1.5577		3.4002	2.6310	3.4315	2.2488	3.8022	3.2101	2.2063	1.0962	2.2235	1.0938
H8	1.0937	2.2145	2.2145	2.6592	2.6592	3.4002	3.4002		1.7953	2.6661	2.6661	3.5342	3.5342	3.8297	3.8297	4.2841	4.2841
H9	1.0963	2.2242	2.2242	3.3595	3.3595	2.6310	2.6310	1.7953		2.7029	2.7029	4.3533	4.3533	2.6205	2.6205	3.7110	3.7110
H10	2.2663	1.0910	3.3058	2.2320	3.2834	2.2488	3.4315	2.6661	2.7029		4.3128	2.6553	4.3065	2.5164	4.0598	2.7169	4.2140
H11	2.2663	3.3058	1.0910	3.2834	2.2320	3.4315	2.2488	2.6661	2.7029	4.3128		4.3065	2.6553	4.0598	2.5164	4.2140	2.7169
H12	3.3699	2.3168	3.3743	1.0835	2.1812	3.2101	3.8022	3.5342	4.3533	2.6553	4.3065		2.6653	4.1469	4.8446	3.0974	4.0008
H13	3.3699	3.3743	2.3168	2.1812	1.0835	3.8022	3.2101	3.5342	4.3533	4.3065	2.6553	2.6653		4.8446	4.1469	4.0008	3.0974
H14	2.8103	2.2024	3.1882	3.4357	3.8688	1.0962	2.2063	3.8297	2.6205	2.5164	4.0598	4.1469	4.8446		2.3534	1.7699	2.9656
H15	2.8103	3.1882	2.2024	3.8688	3.4357	2.2063	1.0962	3.8297	2.6205	4.0598	2.5164	4.8446	4.1469	2.3534		2.9656	1.7699
H16	3.3581	2.2175	3.2171	2.6745	3.2230	1.0938	2.2235	4.2841	3.7110	2.7169	4.2140	3.0974	4.0008	1.7699	2.9656		2.4059
H17	3.3581	3.2171	2.2175	3.2230	2.6745	2.2235	1.0938	4.2841	3.7110	4.2140	2.7169	4.0008	3.0974	2.9656	1.7699	2.4059

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.257	C1	C2	C6	100.299
C1	C2	H10	117.269	C1	C3	C5	100.257
C1	C3	C7	100.299	C1	C3	H11	117.269
C2	C1	C3	93.627	C2	C1	H8	112.759
C2	C1	H9	113.390	C2	C4	C5	107.459
C2	C4	H12	124.659	C2	C6	C7	102.911
C2	C6	H14	110.330	C2	C6	H16	111.664
C3	C1	H8	112.759	C3	C1	H9	113.390
C3	C5	C4	107.459	C3	C5	H13	124.659
C3	C7	C6	102.911	C3	C7	H15	110.330
C3	C7	H17	111.664	C4	C2	C6	106.116
C4	C2	H10	116.345	C4	C5	H13	127.553
C5	C3	C7	106.116	C5	C3	H11	116.345
C5	C4	H12	127.553	C6	C2	H10	114.378
C6	C7	H15	111.281	C6	C7	H17	112.812
C7	C3	H11	114.378	C7	C6	H14	111.281
C7	C6	H16	112.812	H8	C1	H9	110.124
H14	C6	H16	107.837	H15	C7	H17	107.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	C	-0.266
3	C	-0.266
4	C	-0.103
5	C	-0.103
6	C	-0.290
7	C	-0.290
8	H	0.169
9	H	0.152
10	H	0.150
11	H	0.150
12	H	0.159
13	H	0.159
14	H	0.161
15	H	0.161
16	H	0.163
17	H	0.163

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.091	-0.295	0.000	0.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.974	-0.408	0.000
y	-0.408	-44.602	0.000
z	0.000	0.000	-41.715

Traceless
	x	y	z
x	1.184	-0.408	0.000
y	-0.408	-2.758	0.000
z	0.000	0.000	1.573

Polar
3z²-r²	3.147
x²-y²	2.628
xy	-0.408
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.418	-0.664	0.000
y	-0.664	8.760	0.000
z	0.000	0.000	10.295

<r²> (average value of r²) Å²

<r²>	165.196
(<r²>)^1/2	12.853

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/6-31G

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: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)