CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-270.787362
Energy at 298.15K
HF Energy	-270.787362
Nuclear repulsion energy	258.147941

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3063	8.61
2	A₁	3220	3054	43.06
3	A₁	3203	3038	12.17
4	A₁	3181	3017	5.70
5	A₁	1708	1620	1.65
6	A₁	1641	1557	12.26
7	A₁	1504	1426	5.81
8	A₁	1320	1252	0.58
9	A₁	1271	1206	2.21
10	A₁	984	933	1.62
11	A₁	923	875	0.92
12	A₁	859	814	0.24
13	A₁	422	400	0.29
14	A₂	1029	976	0.00
15	A₂	1007	956	0.00
16	A₂	770	730	0.00
17	A₂	569	540	0.00
18	A₂	291	276	0.00
19	B₁	1006	954	0.18
20	B₁	849	805	0.00
21	B₁	760	721	0.72
22	B₁	650	617	65.58
23	B₁	518	492	39.79
24	B₁	147	140	0.00
25	B₂	3213	3047	59.73
26	B₂	3190	3025	3.27
27	B₂	3181	3017	5.81
28	B₂	1588	1506	6.61
29	B₂	1513	1435	2.25
30	B₂	1434	1360	0.08
31	B₂	1331	1262	0.02
32	B₂	1212	1150	1.52
33	B₂	987	937	4.04
34	B₂	909	862	1.32
35	B₂	448	425	0.26
36	B₂	108i	103i	18.65

Unscaled Zero Point Vibrational Energy (zpe) 24977.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 23690.8 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 wB97X-D/6-31G*

A	B	C
0.12430	0.12426	0.06214

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.621
C2	1.266	0.995
C3	-1.266	0.995
C4	1.588	-0.340
C5	-1.588	-0.340
C6	0.678	-1.466
C7	-0.678	-1.466
H8	0.000	2.707
H9	2.115	1.677
H10	-2.115	1.677
H11	2.647	-0.586
H12	-2.647	-0.586
H13	1.162	-2.441
H14	-1.162	-2.441

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4125	1.4125	2.5230	2.5230	3.1606	3.1606	1.0867	2.1158	2.1158	3.4458	3.4458	4.2249	4.2249
C2	1.4125		2.5324	1.3726	3.1510	2.5302	3.1363	2.1299	1.0892	3.4494	2.0985	4.2201	3.4375	4.2074
C3	1.4125	2.5324		3.1510	1.3726	3.1363	2.5302	2.1299	3.4494	1.0892	4.2201	2.0985	4.2074	3.4375
C4	2.5230	1.3726	3.1510		3.1768	1.4485	2.5311	3.4361	2.0844	4.2170	1.0867	4.2424	2.1445	3.4616
C5	2.5230	3.1510	1.3726	3.1768		2.5311	1.4485	3.4361	4.2170	2.0844	4.2424	1.0867	3.4616	2.1445
C6	3.1606	2.5302	3.1363	1.4485	2.5311		1.3562	4.2284	3.4564	4.2051	2.1567	3.4396	1.0885	2.0826
C7	3.1606	3.1363	2.5302	2.5311	1.4485	1.3562		4.2284	4.2051	3.4564	3.4396	2.1567	2.0826	1.0885
H8	1.0867	2.1299	2.1299	3.4361	3.4361	4.2284	4.2284		2.3525	2.3525	4.2249	4.2249	5.2782	5.2782
H9	2.1158	1.0892	3.4494	2.0844	4.2170	3.4564	4.2051	2.3525		4.2300	2.3246	5.2722	4.2273	5.2633
H10	2.1158	3.4494	1.0892	4.2170	2.0844	4.2051	3.4564	2.3525	4.2300		5.2722	2.3246	5.2633	4.2273
H11	3.4458	2.0985	4.2201	1.0867	4.2424	2.1567	3.4396	4.2249	2.3246	5.2722		5.2937	2.3765	4.2370
H12	3.4458	4.2201	2.0985	4.2424	1.0867	3.4396	2.1567	4.2249	5.2722	2.3246	5.2937		4.2370	2.3765
H13	4.2249	3.4375	4.2074	2.1445	3.4616	1.0885	2.0826	5.2782	4.2273	5.2633	2.3765	4.2370		2.3243
H14	4.2249	4.2074	3.4375	3.4616	2.1445	2.0826	1.0885	5.2782	5.2633	4.2273	4.2370	2.3765	2.3243

picture of cycloheptatrienyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.308	C1	C2	H9	114.888
C1	C7	C6	77.611	C1	C7	H14	165.986
C2	C1	C7	76.081	C2	C1	H8	116.308
C2	C3	C4	25.051	C2	C3	H10	141.196
C3	C2	H9	141.196	C3	C4	C5	25.051
C3	C4	H11	168.038	C4	C3	H10	166.247
C4	C5	C6	26.432	C4	C5	H12	166.911
C5	C4	H11	166.911	C5	C6	C7	26.432
C5	C6	H13	142.836	C6	C5	H12	140.479
C6	C7	H14	116.403	C7	C1	H8	167.611
C7	C6	H13	116.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.122
3	C	-0.122
4	C	-0.191
5	C	-0.191
6	C	-0.152
7	C	-0.152
8	H	0.158
9	H	0.166
10	H	0.166
11	H	0.160
12	H	0.160
13	H	0.164
14	H	0.164

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

	x	y	z	Total
	0.000	0.000	-0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.331	0.000	0.000
y	0.000	-36.026	0.000
z	0.000	0.000	-36.029

Traceless
	x	y	z
x	-9.303	0.000	0.000
y	0.000	4.654	0.000
z	0.000	0.000	4.649

Polar
3z²-r²	9.298
x²-y²	-9.304
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	3.604	0.000	0.000
y	0.000	13.209	0.000
z	0.000	0.000	13.195

<r²> (average value of r²) Å²

<r²>	185.485
(<r²>)^1/2	13.619

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-270.787350
Energy at 298.15K
HF Energy	-270.787350
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3063	0.14
2	A'	3221	3055	57.00
3	A'	3219	3054	43.67
4	A'	3207	3042	14.25
5	A'	3187	3023	10.53
6	A'	3182	3018	1.54
7	A'	3180	3016	10.97
8	A'	1690	1603	7.20
9	A'	1669	1583	3.48
10	A'	1577	1496	9.71
11	A'	1512	1434	2.52
12	A'	1505	1428	5.24
13	A'	1433	1360	0.09
14	A'	1330	1262	0.05
15	A'	1319	1251	0.89
16	A'	1273	1207	1.31
17	A'	1211	1149	2.30
18	A'	991	940	3.89
19	A'	981	930	1.92
20	A'	923	875	0.87
21	A'	909	862	1.28
22	A'	859	815	0.23
23	A'	448	425	0.25
24	A'	421	400	0.30
25	A'	123i	117i	19.11
26	A"	1015	963	0.00
27	A"	1001	950	0.00
28	A"	994	943	0.79
29	A"	852	808	0.00
30	A"	776	736	0.02
31	A"	773	734	0.03
32	A"	661	627	64.03
33	A"	569	540	0.00
34	A"	513	486	41.40
35	A"	287	272	0.00
36	A"	147	139	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24970.5 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 23684.5 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 wB97X-D/6-31G*

A	B	C
0.12428	0.12427	0.06214

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.787	-1.392
C2	-0.815	-1.116
C3	1.645	-0.505
C4	-1.453	-0.205
C5	1.157	1.127
C6	-1.238	0.725
C7	0.000	1.363
H8	1.057	-2.440
H9	-1.315	-2.094
H10	2.714	-0.627
H11	-2.534	-0.150
H12	2.084	1.727
H13	-2.181	1.143
H14	-0.323	2.467

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6252	1.2341	2.5346	2.5467	2.9296	2.8652	1.0820	2.2155	2.0737	3.5456	3.3783	3.9031	4.0158
C2	1.6252		2.5344	1.1119	2.9869	1.8887	2.6092	2.2927	1.0981	3.5625	1.9720	4.0602	2.6400	3.6167
C3	1.2341	2.5344		3.1120	1.7039	3.1347	2.4891	2.0221	3.3589	1.0760	4.1941	2.2752	4.1656	3.5649
C4	2.5346	1.1119	3.1120		2.9303	0.9541	2.1373	3.3604	1.8935	4.1879	1.0830	4.0298	1.5324	2.9012
C5	2.5467	2.9869	1.7039	2.9303		2.4293	1.1810	3.5688	4.0602	2.3453	3.9063	1.1037	3.3378	1.9966
C6	2.9296	1.8887	3.1347	0.9541	2.4293		1.3931	3.9094	2.8193	4.1771	1.5635	3.4701	1.0310	1.9683
C7	2.8652	2.6092	2.4891	2.1373	1.1810	1.3931		3.9469	3.6980	3.3651	2.9515	2.1154	2.1915	1.1507
H8	1.0820	2.2927	2.0221	3.3604	3.5688	3.9094	3.9469		2.3969	2.4564	4.2589	4.2919	4.8293	5.0975
H9	2.2155	1.0981	3.3589	1.8935	4.0602	2.8193	3.6980	2.3969		4.2875	2.2941	5.1135	3.3507	4.6673
H10	2.0737	3.5625	1.0760	4.1879	2.3453	4.1771	3.3651	2.4564	4.2875		5.2697	2.4369	5.2048	4.3355
H11	3.5456	1.9720	4.1941	1.0830	3.9063	1.5635	2.9515	4.2589	2.2941	5.2697		4.9850	1.3412	3.4264
H12	3.3783	4.0602	2.2752	4.0298	1.1037	3.4701	2.1154	4.2919	5.1135	2.4369	4.9850		4.3040	2.5180
H13	3.9031	2.6400	4.1656	1.5324	3.3378	1.0310	2.1915	4.8293	3.3507	5.2048	1.3412	4.3040		2.2809
H14	4.0158	3.6167	3.5649	2.9012	1.9966	1.9683	1.1507	5.0975	4.6673	4.3355	3.4264	2.5180	2.2809

picture of cycloheptatrienyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	23.731	C1	C2	H9	107.297
C1	C7	C6	78.678	C1	C7	H14	179.633
C2	C1	C7	64.272	C2	C1	H8	114.246
C2	C3	C4	19.477	C2	C3	H10	159.574
C3	C2	H9	131.029	C3	C4	C5	32.582
C3	C4	H11	177.364	C4	C3	H10	179.051
C4	C5	C6	17.505	C4	C5	H12	174.128
C5	C4	H11	150.054	C5	C6	C7	17.718
C5	C6	H13	146.495	C6	C5	H12	156.624
C6	C7	H14	100.955	C7	C1	H8	178.519
C7	C6	H13	128.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.205
3	C	-0.202
4	C	-0.132
5	C	-0.137
6	C	-0.175
7	C	-0.169
8	H	0.166
9	H	0.159
10	H	0.159
11	H	0.165
12	H	0.165
13	H	0.162
14	H	0.163

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

	x	y	z	Total
	-0.009	-0.061	0.000	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.027	-0.001	0.000
y	-0.001	-36.027	0.000
z	0.000	0.000	-45.330

Traceless
	x	y	z
x	4.651	-0.001	0.000
y	-0.001	4.652	0.000
z	0.000	0.000	-9.303

Polar
3z²-r²	-18.606
x²-y²	-0.000
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	13.205	-0.001	0.000
y	-0.001	13.197	0.000
z	0.000	0.000	3.604

<r²> (average value of r²) Å²

<r²>	185.488
(<r²>)^1/2	13.619

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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 C7H7 (cycloheptatrienyl radical)

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)