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/3-21G*

	hartrees
Energy at 0K	-269.301758
Energy at 298.15K
HF Energy	-269.301758
Nuclear repulsion energy	258.326793

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3063	1.11
2	A₁	3222	3054	29.29
3	A₁	3206	3039	7.88
4	A₁	3180	3014	2.99
5	A₁	1697	1608	3.57
6	A₁	1626	1541	8.56
7	A₁	1528	1449	12.57
8	A₁	1364	1293	0.90
9	A₁	1303	1235	1.55
10	A₁	975	924	2.69
11	A₁	945	895	0.60
12	A₁	852	808	0.13
13	A₁	435	412	0.26
14	A₂	1047	992	0.00
15	A₂	1037	983	0.00
16	A₂	790	749	0.00
17	A₂	575	545	0.00
18	A₂	289	274	0.00
19	B₁	1031	977	0.36
20	B₁	871	826	0.00
21	B₁	784	743	1.05
22	B₁	660	625	106.43
23	B₁	532	505	56.40
24	B₁	149	141	0.00
25	B₂	3217	3049	33.24
26	B₂	3191	3024	1.72
27	B₂	3181	3015	5.41
28	B₂	1587	1504	10.00
29	B₂	1535	1455	4.12
30	B₂	1480	1403	0.05
31	B₂	1373	1301	0.00
32	B₂	1229	1165	1.02
33	B₂	979	928	6.07
34	B₂	933	885	0.52
35	B₂	462	438	0.20
36	B₂	45i	42i	21.45

Unscaled Zero Point Vibrational Energy (zpe) 25224.2 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 23907.5 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/3-21G*

A	B	C
0.12445	0.12444	0.06222

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.619
C2	1.266	0.994
C3	-1.266	0.994
C4	1.587	-0.339
C5	-1.587	-0.339
C6	0.677	-1.466
C7	-0.677	-1.466
H8	0.000	2.704
H9	2.112	1.678
H10	-2.112	1.678
H11	2.643	-0.589
H12	-2.643	-0.589
H13	1.167	-2.437
H14	-1.167	-2.437

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4114	1.4114	2.5204	2.5204	3.1585	3.1585	1.0851	2.1129	2.1129	3.4440	3.4440	4.2205	4.2205
C2	1.4114		2.5310	1.3712	3.1488	2.5294	3.1347	2.1274	1.0880	3.4460	2.0985	4.2171	3.4325	4.2058
C3	1.4114	2.5310		3.1488	1.3712	3.1347	2.5294	2.1274	3.4460	1.0880	4.2171	2.0985	4.2058	3.4325
C4	2.5204	1.3712	3.1488		3.1745	1.4486	2.5295	3.4321	2.0835	4.2131	1.0852	4.2379	2.1399	3.4622
C5	2.5204	3.1488	1.3712	3.1745		2.5295	1.4486	3.4321	4.2131	2.0835	4.2379	1.0852	3.4622	2.1399
C6	3.1585	2.5294	3.1347	1.4486	2.5295		1.3546	4.2248	3.4554	4.2026	2.1528	3.4345	1.0874	2.0841
C7	3.1585	3.1347	2.5294	2.5295	1.4486	1.3546		4.2248	4.2026	3.4554	3.4345	2.1528	2.0841	1.0874
H8	1.0851	2.1274	2.1274	3.4321	3.4321	4.2248	4.2248		2.3484	2.3484	4.2226	4.2226	5.2719	5.2719
H9	2.1129	1.0880	3.4460	2.0835	4.2131	3.4554	4.2026	2.3484		4.2242	2.3276	5.2677	4.2216	5.2612
H10	2.1129	3.4460	1.0880	4.2131	2.0835	4.2026	3.4554	2.3484	4.2242		5.2677	2.3276	5.2612	4.2216
H11	3.4440	2.0985	4.2171	1.0852	4.2379	2.1528	3.4345	4.2226	2.3276	5.2677		5.2865	2.3656	4.2347
H12	3.4440	4.2171	2.0985	4.2379	1.0852	3.4345	2.1528	4.2226	5.2677	2.3276	5.2865		4.2347	2.3656
H13	4.2205	3.4325	4.2058	2.1399	3.4622	1.0874	2.0841	5.2719	4.2216	5.2612	2.3656	4.2347		2.3336
H14	4.2205	4.2058	3.4325	3.4622	2.1399	2.0841	1.0874	5.2719	5.2612	4.2216	4.2347	2.3656	2.3336

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	26.282	C1	C2	H9	114.808
C1	C7	C6	77.617	C1	C7	H14	165.629
C2	C1	C7	76.101	C2	C1	H8	116.282
C2	C3	C4	25.044	C2	C3	H10	141.090
C3	C2	H9	141.090	C3	C4	C5	25.044
C3	C4	H11	168.269	C4	C3	H10	166.134
C4	C5	C6	26.461	C4	C5	H12	166.687
C5	C4	H11	166.687	C5	C6	C7	26.461
C5	C6	H13	143.215	C6	C5	H12	140.225
C6	C7	H14	116.753	C7	C1	H8	167.617
C7	C6	H13	116.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.190
3	C	-0.190
4	C	-0.239
5	C	-0.239
6	C	-0.211
7	C	-0.211
8	H	0.212
9	H	0.224
10	H	0.224
11	H	0.215
12	H	0.215
13	H	0.220
14	H	0.220

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	-0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.814	0.000	0.000
y	0.000	-35.680	0.000
z	0.000	0.000	-35.681

Traceless
	x	y	z
x	-11.134	0.000	0.000
y	0.000	5.568	0.000
z	0.000	0.000	5.566

Polar
3z²-r²	11.132
x²-y²	-11.135
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	2.645	0.000	0.000
y	0.000	12.497	0.000
z	0.000	0.000	12.482

<r²> (average value of r²) Å²

<r²>	185.434
(<r²>)^1/2	13.617

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-269.301748
Energy at 298.15K	-269.308040
HF Energy	-269.301748
Nuclear repulsion energy	258.316254

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3064	1.09
2	A'	3224	3056	30.60
3	A'	3220	3052	28.19
4	A'	3209	3041	8.19
5	A'	3187	3021	4.78
6	A'	3182	3016	3.21
7	A'	3179	3013	5.50
8	A'	1692	1604	4.68
9	A'	1636	1550	6.67
10	A'	1580	1498	10.62
11	A'	1534	1454	5.22
12	A'	1528	1448	11.25
13	A'	1480	1402	0.06
14	A'	1373	1301	0.02
15	A'	1364	1292	1.03
16	A'	1303	1235	1.25
17	A'	1228	1164	1.33
18	A'	981	930	5.65
19	A'	972	922	3.21
20	A'	944	895	0.55
21	A'	933	884	0.50
22	A'	852	807	0.13
23	A'	462	438	0.20
24	A'	434	412	0.27
25	A'	95	90	21.72
26	A"	1041	986	0.01
27	A"	1031	977	0.00
28	A"	1023	970	0.86
29	A"	874	828	0.00
30	A"	792	751	0.00
31	A"	790	748	0.46
32	A"	665	630	103.24
33	A"	576	546	0.00
34	A"	529	501	59.61
35	A"	287	272	0.00
36	A"	149	141	0.00

Unscaled Zero Point Vibrational Energy (zpe) 25289.1 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 23969.0 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 wB97X-D/3-21G*

A	B	C
0.12443	0.12442	0.06221

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.787	-1.394
C2	-0.816	-1.116
C3	1.645	-0.507
C4	-1.451	-0.205
C5	1.157	1.128
C6	-1.237	0.726
C7	0.000	1.364
H8	1.056	-2.441
H9	-1.317	-2.093
H10	2.714	-0.628
H11	-2.533	-0.151
H12	2.084	1.726
H13	-2.179	1.145
H14	-0.323	2.468

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6266	1.2339	2.5342	2.5484	2.9308	2.8675	1.0817	2.2166	2.0733	3.5449	3.3789	3.9044	4.0182
C2	1.6266		2.5351	1.1106	2.9877	1.8895	2.6105	2.2935	1.0979	3.5631	1.9697	4.0604	2.6404	3.6177
C3	1.2339	2.5351		3.1110	1.7061	3.1350	2.4912	2.0221	3.3595	1.0755	4.1933	2.2763	4.1660	3.5674
C4	2.5342	1.1106	3.1110		2.9290	0.9553	2.1372	3.3596	1.8928	4.1864	1.0832	4.0282	1.5341	2.9013
C5	2.5484	2.9877	1.7061	2.9290		2.4277	1.1807	3.5706	4.0610	2.3466	3.9055	1.1033	3.3363	1.9970
C6	2.9308	1.8895	3.1350	0.9553	2.4277		1.3921	3.9103	2.8201	4.1766	1.5648	3.4684	1.0311	1.9673
C7	2.8675	2.6105	2.4912	2.1372	1.1807	1.3921		3.9489	3.6991	3.3662	2.9517	2.1149	2.1903	1.1507
H8	1.0817	2.2935	2.0221	3.3596	3.5706	3.9103	3.9489		2.3978	2.4569	4.2574	4.2928	4.8301	5.0995
H9	2.2166	1.0979	3.3595	1.8928	4.0610	2.8201	3.6991	2.3978		4.2882	2.2915	5.1138	3.3513	4.6680
H10	2.0733	3.5631	1.0755	4.1864	2.3466	4.1766	3.3662	2.4569	4.2882		5.2685	2.4376	5.2045	4.3372
H11	3.5449	1.9697	4.1933	1.0832	3.9055	1.5648	2.9517	4.2574	2.2915	5.2685		4.9840	1.3439	3.4269
H12	3.3789	4.0604	2.2763	4.0282	1.1033	3.4684	2.1149	4.2928	5.1138	2.4376	4.9840		4.3023	2.5187
H13	3.9044	2.6404	4.1660	1.5341	3.3363	1.0311	2.1903	4.8301	3.3513	5.2045	1.3439	4.3023		2.2790
H14	4.0182	3.6177	3.5674	2.9013	1.9970	1.9673	1.1507	5.0995	4.6680	4.3372	3.4269	2.5187	2.2790

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	23.726	C1	C2	H9	107.301
C1	C7	C6	78.654	C1	C7	H14	179.595
C2	C1	C7	64.245	C2	C1	H8	114.226
C2	C3	C4	19.468	C2	C3	H10	159.639
C3	C2	H9	131.027	C3	C4	C5	32.638
C3	C4	H11	177.276	C4	C3	H10	179.107
C4	C5	C6	17.540	C4	C5	H12	174.195
C5	C4	H11	150.086	C5	C6	C7	17.744
C5	C6	H13	146.476	C6	C5	H12	156.655
C6	C7	H14	100.941	C7	C1	H8	178.471
C7	C6	H13	128.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	-0.250
3	C	-0.242
4	C	-0.193
5	C	-0.206
6	C	-0.234
7	C	-0.217
8	H	0.224
9	H	0.212
10	H	0.214
11	H	0.223
12	H	0.221
13	H	0.216
14	H	0.220

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

	x	y	z	Total
	-0.035	-0.057	0.000	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.678	-0.001	0.000
y	-0.001	-35.681	0.000
z	0.000	0.000	-46.814

Traceless
	x	y	z
x	5.569	-0.001	0.000
y	-0.001	5.566	0.000
z	0.000	0.000	-11.135

Polar
3z²-r²	-22.270
x²-y²	0.002
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	12.492	-0.006	0.000
y	-0.006	12.486	0.000
z	0.000	0.000	2.645

<r²> (average value of r²) Å²

<r²>	185.449
(<r²>)^1/2	13.618

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

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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