CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-269.197726
Energy at 298.15K
HF Energy	-269.197726
Nuclear repulsion energy	258.735345

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3333	3021	0.53
2	A₁	3321	3010	66.11
3	A₁	3308	2999	2.51
4	A₁	3286	2979	1.33
5	A₁	1822	1651	1.46
6	A₁	1643	1489	0.66
7	A₁	1583	1435	3.61
8	A₁	1376	1247	0.40
9	A₁	1287	1167	0.34
10	A₁	998	905	0.72
11	A₁	974	883	1.86
12	A₁	849	770	0.12
13	A₁	440	399	0.46
14	A₂	1123	1018	0.00
15	A₂	1025	929	0.00
16	A₂	785	712	0.00
17	A₂	575	521	0.00
18	A₂	304	275	0.00
19	B₁	1018	923	0.19
20	B₁	887	804	3.31
21	B₁	812	736	2.06
22	B₁	668	606	104.57
23	B₁	536	486	17.34
24	B₁	149	135	0.01
25	B₂	3323	3012	67.28
26	B₂	3294	2986	4.13
27	B₂	3287	2979	0.98
28	B₂	1616	1465	1.95
29	B₂	1574	1427	4.06
30	B₂	1523	1380	0.09
31	B₂	1395	1264	0.21
32	B₂	1232	1117	0.14
33	B₂	980	888	0.05
34	B₂	966	876	5.03
35	B₂	469	425	0.52
36	B₂	2769i	2510i	35.01

Unscaled Zero Point Vibrational Energy (zpe) 24495.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 22202.6 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 HF/Def2TZVPP

A	B	C
0.12513	0.12405	0.06229

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.619
C2	1.267	0.999
C3	-1.267	0.999
C4	1.582	-0.337
C5	-1.582	-0.337
C6	0.665	-1.472
C7	-0.665	-1.472
H8	0.000	2.693
H9	2.105	1.672
H10	-2.105	1.672
H11	2.627	-0.583
H12	-2.627	-0.583
H13	1.140	-2.436
H14	-1.140	-2.436

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4105	1.4105	2.5163	2.5163	3.1618	3.1618	1.0734	2.1058	2.1058	3.4282	3.4282	4.2122	4.2122
C2	1.4105		2.5334	1.3729	3.1468	2.5429	3.1362	2.1150	1.0753	3.4384	2.0866	4.2029	3.4370	4.1939
C3	1.4105	2.5334		3.1468	1.3729	3.1362	2.5429	2.1150	3.4384	1.0753	4.2029	2.0866	4.1939	3.4370
C4	2.5163	1.3729	3.1468		3.1647	1.4591	2.5174	3.4182	2.0763	4.1994	1.0732	4.2164	2.1447	3.4372
C5	2.5163	3.1468	1.3729	3.1647		2.5174	1.4591	3.4182	4.1994	2.0763	4.2164	1.0732	3.4372	2.1447
C6	3.1618	2.5429	3.1362	1.4591	2.5174		1.3299	4.2172	3.4581	4.1902	2.1537	3.4096	1.0746	2.0461
C7	3.1618	3.1362	2.5429	2.5174	1.4591	1.3299		4.2172	4.1902	3.4581	3.4096	2.1537	2.0461	1.0746
H8	1.0734	2.1150	2.1150	3.4182	3.4182	4.2172	4.2172		2.3394	2.3394	4.1992	4.1992	5.2536	5.2536
H9	2.1058	1.0753	3.4384	2.0763	4.1994	3.4581	4.1902	2.3394		4.2102	2.3152	5.2421	4.2198	5.2350
H10	2.1058	3.4384	1.0753	4.1994	2.0763	4.1902	3.4581	2.3394	4.2102		5.2421	2.3152	5.2350	4.2198
H11	3.4282	2.0866	4.2029	1.0732	4.2164	2.1537	3.4096	4.1992	2.3152	5.2421		5.2538	2.3753	4.1976
H12	3.4282	4.2029	2.0866	4.2164	1.0732	3.4096	2.1537	4.1992	5.2421	2.3152	5.2538		4.1976	2.3753
H13	4.2122	3.4370	4.1939	2.1447	3.4372	1.0746	2.0461	5.2536	4.2198	5.2350	2.3753	4.1976		2.2798
H14	4.2122	4.1939	3.4370	3.4372	2.1447	2.0461	1.0746	5.2536	5.2350	4.2198	4.1976	2.3753	2.2798

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	26.094	C1	C2	H9	115.139
C1	C7	C6	77.860	C1	C7	H14	165.909
C2	C1	C7	76.046	C2	C1	H8	116.094
C2	C3	C4	25.125	C2	C3	H10	141.234
C3	C2	H9	141.234	C3	C4	C5	25.125
C3	C4	H11	168.140	C4	C3	H10	166.359
C4	C5	C6	26.787	C4	C5	H12	166.735
C5	C4	H11	166.735	C5	C6	C7	26.787
C5	C6	H13	143.018	C6	C5	H12	139.947
C6	C7	H14	116.231	C7	C1	H8	167.860
C7	C6	H13	116.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.066
2	C	-0.094
3	C	-0.094
4	C	-0.064
5	C	-0.064
6	C	-0.094
7	C	-0.094
8	H	0.083
9	H	0.080
10	H	0.080
11	H	0.084
12	H	0.084
13	H	0.080
14	H	0.080

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	0.085	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.018	0.000	0.000
y	0.000	-37.438	0.000
z	0.000	0.000	-37.653

Traceless
	x	y	z
x	-9.473	0.000	0.000
y	0.000	4.898	0.000
z	0.000	0.000	4.575

Polar
3z²-r²	9.149
x²-y²	-9.580
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	6.676	0.000	0.000
y	0.000	13.292	0.000
z	0.000	0.000	12.754

<r²> (average value of r²) Å²

<r²>	185.872
(<r²>)^1/2	13.634

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-269.198389
Energy at 298.15K	-269.205449
HF Energy	-269.198389
Nuclear repulsion energy	258.518276

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3020	1.92
2	A'	3322	3011	66.24
3	A'	3320	3010	70.90
4	A'	3307	2998	1.72
5	A'	3296	2988	3.84
6	A'	3288	2980	2.08
7	A'	3286	2978	0.57
8	A'	1721	1560	0.00
9	A'	1666	1510	0.84
10	A'	1604	1454	0.91
11	A'	1589	1440	2.43
12	A'	1573	1426	5.29
13	A'	1522	1379	0.11
14	A'	1419	1286	1.02
15	A'	1365	1238	0.10
16	A'	1287	1167	0.22
17	A'	1220	1106	0.09
18	A'	1002	908	2.78
19	A'	991	898	8.42
20	A'	975	884	2.17
21	A'	949	860	0.02
22	A'	926	840	0.91
23	A'	837	758	0.40
24	A'	465	421	0.48
25	A'	438	397	0.22
26	A"	1070	969	0.32
27	A"	1057	958	0.00
28	A"	1002	908	0.07
29	A"	868	787	0.00
30	A"	800	725	2.60
31	A"	794	719	0.00
32	A"	670	608	105.56
33	A"	561	509	0.00
34	A"	539	488	18.08
35	A"	300	272	0.05
36	A"	150	136	0.00

Unscaled Zero Point Vibrational Energy (zpe) 26254.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 23797.0 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 HF/Def2TZVPP

A	B	C
0.12503	0.12372	0.06219

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.788	-1.390
C2	-0.813	-1.117
C3	1.643	-0.503
C4	-1.452	-0.207
C5	1.154	1.128
C6	-1.239	0.722
C7	0.000	1.363
H8	1.060	-2.435
H9	-1.310	-2.093
H10	2.710	-0.624
H11	-2.531	-0.158
H12	2.077	1.728
H13	-2.179	1.141
H14	-0.322	2.466

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6240	1.2312	2.5330	2.5435	2.9267	2.8631	1.0800	2.2136	2.0685	3.5406	3.3734	3.8994	4.0117
C2	1.6240		2.5310	1.1121	2.9842	1.8872	2.6095	2.2900	1.0960	3.5569	1.9679	4.0553	2.6389	3.6160
C3	1.2312	2.5310		3.1085	1.7024	3.1308	2.4861	2.0176	3.3541	1.0739	4.1883	2.2729	4.1600	3.5597
C4	2.5330	1.1121	3.1085		2.9272	0.9523	2.1378	3.3576	1.8920	4.1823	1.0808	4.0244	1.5311	2.9013
C5	2.5435	2.9842	1.7024	2.9272		2.4268	1.1777	3.5635	4.0556	2.3427	3.9032	1.1014	3.3325	1.9918
C6	2.9267	1.8872	3.1308	0.9523	2.4268		1.3948	3.9047	2.8159	4.1714	1.5637	3.4654	1.0292	1.9704
C7	2.8631	2.6095	2.4861	2.1378	1.1777	1.3948		3.9428	3.6963	3.3601	2.9532	2.1093	2.1898	1.1487
H8	1.0800	2.2900	2.0176	3.3576	3.5635	3.9047	3.9428		2.3951	2.4496	4.2521	4.2851	4.8244	5.0914
H9	2.2136	1.0960	3.3541	1.8920	4.0556	2.8159	3.6963	2.3951		4.2804	2.2879	5.1068	3.3488	4.6650
H10	2.0685	3.5569	1.0739	4.1823	2.3427	4.1714	3.3601	2.4496	4.2804		5.2618	2.4353	5.1972	4.3283
H11	3.5406	1.9679	4.1883	1.0808	3.9032	1.5637	2.9532	4.2521	2.2879	5.2618		4.9798	1.3463	3.4305
H12	3.3734	4.0553	2.2729	4.0244	1.1014	3.4654	2.1093	4.2851	5.1068	2.4353	4.9798		4.2963	2.5099
H13	3.8994	2.6389	4.1600	1.5311	3.3325	1.0292	2.1898	4.8244	3.3488	5.1972	1.3463	4.2963		2.2811
H14	4.0117	3.6160	3.5597	2.9013	1.9918	1.9704	1.1487	5.0914	4.6650	4.3283	3.4305	2.5099	2.2811

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	23.699	C1	C2	H9	107.348
C1	C7	C6	78.610	C1	C7	H14	179.729
C2	C1	C7	64.354	C2	C1	H8	114.243
C2	C3	C4	19.509	C2	C3	H10	159.509
C3	C2	H9	131.047	C3	C4	C5	32.589
C3	C4	H11	177.085	C4	C3	H10	179.018
C4	C5	C6	17.485	C4	C5	H12	174.090
C5	C4	H11	150.327	C5	C6	C7	17.742
C5	C6	H13	146.325	C6	C5	H12	156.605
C6	C7	H14	101.118	C7	C1	H8	178.597
C7	C6	H13	128.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.064
3	C	-0.076
4	C	-0.091
5	C	-0.076
6	C	-0.064
7	C	-0.100
8	H	0.079
9	H	0.083
10	H	0.084
11	H	0.080
12	H	0.084
13	H	0.083
14	H	0.079

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

	x	y	z	Total
	0.000	-0.042	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.674	0.000	0.000
y	0.000	-37.465	0.000
z	0.000	0.000	-46.980

Traceless
	x	y	z
x	4.548	0.000	0.000
y	0.000	4.862	0.000
z	0.000	0.000	-9.411

Polar
3z²-r²	-18.821
x²-y²	-0.209
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	12.750	0.001	0.000
y	0.001	13.158	0.000
z	0.000	0.000	6.664

<r²> (average value of r²) Å²

<r²>	186.141
(<r²>)^1/2	13.643

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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