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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-270.794902
Energy at 298.15K	-270.800913
HF Energy	-270.794902
Nuclear repulsion energy	257.778419

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3082	2.97
2	A₁	3114	3073	33.68
3	A₁	3096	3055	23.08
4	A₁	3071	3031	6.02
5	A₁	1606	1585	0.91
6	A₁	1564	1544	16.45
7	A₁	1443	1424	5.06
8	A₁	1260	1244	0.72
9	A₁	1218	1202	2.58
10	A₁	946	933	2.56
11	A₁	888	877	0.75
12	A₁	832	821	0.23
13	A₁	411	405	0.21
14	A₂	981	969	0.00
15	A₂	965	953	0.00
16	A₂	746	737	0.00
17	A₂	543	536	0.00
18	A₂	274	270	0.00
19	B₁	960	947	0.35
20	B₁	825	815	0.01
21	B₁	742	732	0.74
22	B₁	633	624	75.79
23	B₁	494	487	32.60
24	B₁	137	136	0.00
25	B₂	3113	3073	51.81
26	B₂	3078	3038	2.83
27	B₂	3071	3031	10.22
28	B₂	1513	1493	5.79
29	B₂	1448	1429	0.63
30	B₂	1383	1365	0.00
31	B₂	1277	1260	0.16
32	B₂	1165	1150	2.57
33	B₂	950	938	7.58
34	B₂	881	869	1.48
35	B₂	437	431	0.18
36	B₂	89	88	24.80

Unscaled Zero Point Vibrational Energy (zpe) 24137.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 23823.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.12396	0.12389	0.06196

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.626
C2	1.267	0.998
C3	-1.267	0.998
C4	1.589	-0.343
C5	-1.589	-0.343
C6	0.681	-1.468
C7	-0.681	-1.468
H8	0.000	2.712
H9	2.116	1.681
H10	-2.116	1.681
H11	2.647	-0.591
H12	-2.647	-0.591
H13	1.162	-2.445
H14	-1.162	-2.445

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4137	1.4137	2.5293	2.5293	3.1677	3.1677	1.0865	2.1170	2.1170	3.4525	3.4525	4.2333	4.2333
C2	1.4137		2.5331	1.3783	3.1541	2.5342	3.1421	2.1315	1.0904	3.4512	2.1046	4.2236	3.4444	4.2131
C3	1.4137	2.5331		3.1541	1.3783	3.1421	2.5342	2.1315	3.4512	1.0904	4.2236	2.1046	4.2131	3.4444
C4	2.5293	1.3783	3.1541		3.1773	1.4457	2.5335	3.4430	2.0911	4.2215	1.0870	4.2427	2.1455	3.4621
C5	2.5293	3.1541	1.3783	3.1773		2.5335	1.4457	3.4430	4.2215	2.0911	4.2427	1.0870	3.4621	2.1455
C6	3.1677	2.5342	3.1421	1.4457	2.5335		1.3623	4.2352	3.4605	4.2120	2.1523	3.4415	1.0891	2.0861
C7	3.1677	3.1421	2.5342	2.5335	1.4457	1.3623		4.2352	4.2120	3.4605	3.4415	2.1523	2.0861	1.0891
H8	1.0865	2.1315	2.1315	3.4430	3.4430	4.2352	4.2352		2.3542	2.3542	4.2329	4.2329	5.2865	5.2865
H9	2.1170	1.0904	3.4512	2.0911	4.2215	3.4605	4.2120	2.3542		4.2326	2.3332	5.2773	4.2350	5.2698
H10	2.1170	3.4512	1.0904	4.2215	2.0911	4.2120	3.4605	2.3542	4.2326		5.2773	2.3332	5.2698	4.2350
H11	3.4525	2.1046	4.2236	1.0870	4.2427	2.1523	3.4415	4.2329	2.3332	5.2773		5.2936	2.3753	4.2359
H12	3.4525	4.2236	2.1046	4.2427	1.0870	3.4415	2.1523	4.2329	5.2773	2.3332	5.2936		4.2359	2.3753
H13	4.2333	3.4444	4.2131	2.1455	3.4621	1.0891	2.0861	5.2865	4.2350	5.2698	2.3753	4.2359		2.3237
H14	4.2333	4.2131	3.4444	3.4621	2.1455	2.0861	1.0891	5.2865	5.2698	4.2350	4.2359	2.3753	2.3237

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	26.372	C1	C2	H9	114.826
C1	C7	C6	77.583	C1	C7	H14	166.222
C2	C1	C7	76.045	C2	C1	H8	116.372
C2	C3	C4	25.145	C2	C3	H10	141.198
C3	C2	H9	141.198	C3	C4	C5	25.145
C3	C4	H11	168.080	C4	C3	H10	166.342
C4	C5	C6	26.374	C4	C5	H12	166.776
C5	C4	H11	166.776	C5	C6	C7	26.374
C5	C6	H13	142.569	C6	C5	H12	140.402
C6	C7	H14	116.195	C7	C1	H8	167.583
C7	C6	H13	116.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	0.046
3	C	0.046
4	C	-0.203
5	C	-0.203
6	C	-0.087
7	C	-0.087
8	H	0.103
9	H	0.100
10	H	0.100
11	H	0.103
12	H	0.103
13	H	0.101
14	H	0.101

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	-0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.524	0.000	0.000
y	0.000	-37.791	0.000
z	0.000	0.000	-37.786

Traceless
	x	y	z
x	-8.735	0.000	0.000
y	0.000	4.364	0.000
z	0.000	0.000	4.372

Polar
3z²-r²	8.743
x²-y²	-8.733
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	7.882	0.000	0.000
y	0.000	15.653	0.000
z	0.000	0.000	15.624

<r²> (average value of r²) Å²

<r²>	186.921
(<r²>)^1/2	13.672

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-270.794890
Energy at 298.15K
HF Energy	-270.794890
Nuclear repulsion energy	257.775241

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3083	4.22
2	A'	3115	3074	38.23
3	A'	3112	3071	49.29
4	A'	3097	3056	20.07
5	A'	3079	3039	3.09
6	A'	3073	3033	7.27
7	A'	3071	3031	8.29
8	A'	1599	1578	5.14
9	A'	1573	1553	9.10
10	A'	1507	1488	9.75
11	A'	1451	1432	1.38
12	A'	1441	1422	3.63
13	A'	1383	1365	0.00
14	A'	1276	1260	0.16
15	A'	1259	1243	0.77
16	A'	1218	1202	2.25
17	A'	1165	1149	3.14
18	A'	954	942	6.48
19	A'	942	929	3.34
20	A'	888	876	0.67
21	A'	881	869	1.51
22	A'	832	822	0.22
23	A'	437	432	0.19
24	A'	410	404	0.23
25	A'	107i	106i	24.82
26	A"	981	968	0.00
27	A"	965	952	0.00
28	A"	959	946	0.31
29	A"	825	814	0.00
30	A"	747	738	0.60
31	A"	739	730	0.14
32	A"	631	623	75.51
33	A"	543	536	0.00
34	A"	493	487	33.10
35	A"	274	271	0.00
36	A"	136	134	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24033.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 23721.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.12393	0.12390	0.06196

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	-1.612
C2	-1.260	-1.027
C3	1.268	-1.017
C4	-1.572	0.376
C5	1.569	0.377
C6	-0.728	1.449
C7	0.722	1.454
H8	0.003	-2.702
H9	-2.111	-1.702
H10	2.121	-1.691
H11	-2.636	0.609
H12	2.633	0.615
H13	-1.194	2.432
H14	1.185	2.438

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3892	1.4004	2.5341	2.5334	3.1457	3.1491	1.0905	2.1133	2.1220	3.4468	3.4484	4.2161	4.2192
C2	1.3892		2.5282	1.4371	3.1586	2.5320	3.1750	2.0982	1.0867	3.4453	2.1376	4.2251	3.4591	4.2404
C3	1.4004	2.5282		3.1634	1.4268	3.1726	2.5307	2.1066	3.4481	1.0864	4.2294	2.1281	4.2381	3.4563
C4	2.5341	1.4371	3.1634		3.1411	1.3648	2.5343	3.4577	2.1472	4.2316	1.0894	4.2115	2.0899	3.4424
C5	2.5334	3.1586	1.4268	3.1411		2.5347	1.3699	3.4547	4.2274	2.1404	4.2117	1.0899	3.4438	2.0961
C6	3.1457	2.5320	3.1726	1.3648	2.5347		1.4498	4.2146	3.4412	4.2392	2.0848	3.4624	1.0882	2.1534
C7	3.1491	3.1750	2.5307	2.5343	1.3699	1.4498		4.2174	4.2411	3.4416	3.4626	2.0866	2.1517	1.0876
H8	1.0905	2.0982	2.1066	3.4577	3.4547	4.2146	4.2174		2.3390	2.3464	4.2343	4.2334	5.2717	5.2740
H9	2.1133	1.0867	3.4481	2.1472	4.2274	3.4412	4.2411	2.3390		4.2319	2.3701	5.2800	4.2343	5.2920
H10	2.1220	3.4453	1.0864	4.2316	2.1404	4.2392	3.4416	2.3464	4.2319		5.2835	2.3626	5.2902	4.2334
H11	3.4468	2.1376	4.2294	1.0894	4.2117	2.0848	3.4626	4.2343	2.3701	5.2835		5.2689	2.3237	4.2361
H12	3.4484	4.2251	2.1281	4.2115	1.0899	3.4624	2.0866	4.2334	5.2800	2.3626	5.2689		4.2365	2.3275
H13	4.2161	3.4591	4.2381	2.0899	3.4438	1.0882	2.1517	5.2717	4.2343	5.2902	2.3237	4.2365		2.3796
H14	4.2192	4.2404	3.4563	3.4424	2.0961	2.1534	1.0876	5.2740	5.2920	4.2334	4.2361	2.3275	2.3796

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	25.108	C1	C2	H9	116.674
C1	C7	C6	76.551	C1	C7	H14	168.060
C2	C1	C7	78.356	C2	C1	H8	115.065
C2	C3	C4	26.349	C2	C3	H10	141.478
C3	C2	H9	141.782	C3	C4	C5	26.158
C3	C4	H11	166.210	C4	C3	H10	167.827
C4	C5	C6	25.027	C4	C5	H12	167.395
C5	C4	H11	167.631	C5	C6	C7	25.202
C5	C6	H13	140.407	C6	C5	H12	142.368
C6	C7	H14	115.389	C7	C1	H8	166.580
C7	C6	H13	115.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.063
2	C	-0.214
3	C	-0.221
4	C	-0.037
5	C	0.006
6	C	-0.136
7	C	-0.172
8	H	0.100
9	H	0.103
10	H	0.103
11	H	0.101
12	H	0.100
13	H	0.102
14	H	0.102

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

	x	y	z	Total
	-0.018	0.062	0.000	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.782	-0.004	0.000
y	-0.004	-37.793	0.000
z	0.000	0.000	-46.523

Traceless
	x	y	z
x	4.376	-0.004	0.000
y	-0.004	4.359	0.000
z	0.000	0.000	-8.736

Polar
3z²-r²	-17.472
x²-y²	0.011
xy	-0.004
xz	0.000
yz	0.000

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

	x	y	z
x	15.633	0.007	-0.002
y	0.007	15.638	0.002
z	-0.002	0.002	7.878

<r²> (average value of r²) Å²

<r²>	186.924
(<r²>)^1/2	13.672

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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