CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-272.490075
Energy at 298.15K	-272.502306
HF Energy	-272.490075
Nuclear repulsion energy	309.550245

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3100	14.96
2	A'	3127	3005	10.15
3	A'	3125	3003	53.98
4	A'	3121	2999	17.11
5	A'	3073	2953	50.53
6	A'	3058	2939	38.12
7	A'	1657	1593	2.33
8	A'	1507	1448	1.30
9	A'	1480	1423	5.83
10	A'	1330	1278	0.74
11	A'	1316	1265	1.66
12	A'	1192	1145	0.18
13	A'	1148	1104	5.73
14	A'	1114	1071	1.53
15	A'	1041	1000	1.36
16	A'	988	949	0.53
17	A'	967	929	0.55
18	A'	929	893	0.85
19	A'	900	864	6.59
20	A'	823	790	0.61
21	A'	786	755	6.30
22	A'	734	705	41.22
23	A'	474	455	1.23
24	A'	377	363	2.61
25	A"	3200	3076	7.97
26	A"	3122	3000	66.48
27	A"	3107	2986	3.24
28	A"	3061	2941	25.76
29	A"	1483	1425	1.39
30	A"	1372	1318	10.76
31	A"	1306	1255	3.21
32	A"	1289	1239	0.12
33	A"	1281	1231	1.15
34	A"	1238	1190	0.50
35	A"	1198	1151	0.17
36	A"	1140	1095	0.39
37	A"	1054	1012	0.82
38	A"	972	935	0.03
39	A"	968	931	1.22
40	A"	937	901	3.92
41	A"	855	822	4.47
42	A"	812	780	1.68
43	A"	680	653	0.68
44	A"	488	469	0.17
45	A"	253	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33653.8 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 32341.3 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 PBE1PBE/cc-pVTZ

A	B	C
0.13269	0.11583	0.10179

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.121	0.790	0.000
C2	0.222	0.250	1.120
C3	0.222	0.250	-1.120
C4	-1.119	0.777	0.666
C5	-1.119	0.777	-0.666
C6	0.222	-1.265	0.774
C7	0.222	-1.265	-0.774
H8	1.189	1.878	0.000
H9	2.123	0.351	0.000
H10	0.509	0.478	2.145
H11	0.509	0.478	-2.145
H12	-1.956	0.986	1.321
H13	-1.956	0.986	-1.321
H14	1.120	-1.745	1.169
H15	1.120	-1.745	-1.169
H16	-0.641	-1.779	1.199
H17	-0.641	-1.779	-1.199

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5341	1.5341	2.3374	2.3374	2.3726	2.3726	1.0908	1.0934	2.2523	2.2523	3.3542	3.3542	2.7913	2.7913	3.3373	3.3373
C2	1.5341		2.2398	1.5109	2.2952	1.5543	2.4252	2.2001	2.2083	1.0889	3.2856	2.3079	3.3529	2.1887	3.1662	2.2061	3.1995
C3	1.5341	2.2398		2.2952	1.5109	2.4252	1.5543	2.2001	2.2083	3.2856	1.0889	3.3529	2.3079	3.1662	2.1887	3.1995	2.2061
C4	2.3374	1.5109	2.2952		1.3328	2.4459	2.8363	2.6429	3.3370	2.2200	3.2629	1.0825	2.1660	3.4103	3.8400	2.6544	3.2002
C5	2.3374	2.2952	1.5109	1.3328		2.8363	2.4459	2.6429	3.3370	3.2629	2.2200	2.1660	1.0825	3.8400	3.4103	3.2002	2.6544
C6	2.3726	1.5543	2.4252	2.4459	2.8363		1.5473	3.3787	2.6122	2.2368	3.4119	3.1799	3.7681	1.0923	2.1930	1.0903	2.2132
C7	2.3726	2.4252	1.5543	2.8363	2.4459	1.5473		3.3787	2.6122	3.4119	2.2368	3.7681	3.1799	2.1930	1.0923	2.2132	1.0903
H8	1.0908	2.2001	2.2001	2.6429	2.6429	3.3787	3.3787		1.7900	2.6502	2.6502	3.5258	3.5258	3.8080	3.8080	4.2614	4.2614
H9	1.0934	2.2083	2.2083	3.3370	3.3370	2.6122	2.6122	1.7900		2.6871	2.6871	4.3339	4.3339	2.6010	2.6010	3.6891	3.6891
H10	2.2523	1.0889	3.2856	2.2200	3.2629	2.2368	3.4119	2.6502	2.6871		4.2902	2.6488	4.2833	2.5042	4.0371	2.7042	4.1950
H11	2.2523	3.2856	1.0889	3.2629	2.2200	3.4119	2.2368	2.6502	2.6871	4.2902		4.2833	2.6488	4.0371	2.5042	4.1950	2.7042
H12	3.3542	2.3079	3.3529	1.0825	2.1660	3.1799	3.7681	3.5258	4.3339	2.6488	4.2833		2.6410	4.1167	4.8083	3.0644	3.9651
H13	3.3542	3.3529	2.3079	2.1660	1.0825	3.7681	3.1799	3.5258	4.3339	4.2833	2.6488	2.6410		4.8083	4.1167	3.9651	3.0644
H14	2.7913	2.1887	3.1662	3.4103	3.8400	1.0923	2.1930	3.8080	2.6010	2.5042	4.0371	4.1167	4.8083		2.3372	1.7615	2.9506
H15	2.7913	3.1662	2.1887	3.8400	3.4103	2.1930	1.0923	3.8080	2.6010	4.0371	2.5042	4.8083	4.1167	2.3372		2.9506	1.7615
H16	3.3373	2.2061	3.1995	2.6544	3.2002	1.0903	2.2132	4.2614	3.6891	2.7042	4.1950	3.0644	3.9651	1.7615	2.9506		2.3974
H17	3.3373	3.1995	2.2061	3.2002	2.6544	2.2132	1.0903	4.2614	3.6891	4.1950	2.7042	3.9651	3.0644	2.9506	1.7615	2.3974

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.276	C1	C2	C6	100.385
C1	C2	H10	117.321	C1	C3	C5	100.276
C1	C3	C7	100.385	C1	C3	H11	117.321
C2	C1	C3	93.772	C2	C1	H8	112.804
C2	C1	H9	113.312	C2	C4	C5	107.467
C2	C4	H12	124.907	C2	C6	C7	102.873
C2	C6	H14	110.356	C2	C6	H16	111.864
C3	C1	H8	112.804	C3	C1	H9	113.312
C3	C5	C4	107.467	C3	C5	H13	124.907
C3	C7	C6	102.873	C3	C7	H15	110.356
C3	C7	H17	111.864	C4	C2	C6	105.859
C4	C2	H10	116.340	C4	C5	H13	127.178
C5	C3	C7	105.859	C5	C3	H11	116.340
C5	C4	H12	127.178	C6	C2	H10	114.462
C6	C7	H15	111.196	C6	C7	H17	112.946
C7	C3	H11	114.462	C7	C6	H14	111.196
C7	C6	H16	112.946	H8	C1	H9	110.071
H14	C6	H16	107.616	H15	C7	H17	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.028
3	C	-0.028
4	C	-0.179
5	C	-0.179
6	C	-0.177
7	C	-0.177
8	H	0.086
9	H	0.078
10	H	0.075
11	H	0.075
12	H	0.122
13	H	0.122
14	H	0.094
15	H	0.094
16	H	0.088
17	H	0.088

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

	x	y	z	Total
	0.172	-0.298	0.000	0.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.441	-0.304	0.000
y	-0.304	-45.152	0.000
z	0.000	0.000	-42.085

Traceless
	x	y	z
x	1.177	-0.304	0.000
y	-0.304	-2.889	0.000
z	0.000	0.000	1.712

Polar
3z²-r²	3.424
x²-y²	2.710
xy	-0.304
xz	0.000
yz	0.000

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

	x	y	z
x	10.561	-0.579	0.000
y	-0.579	10.411	0.000
z	0.000	0.000	11.407

<r²> (average value of r²) Å²

<r²>	163.458
(<r²>)^1/2	12.785

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)