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 B3LYP/TZVP

	hartrees
Energy at 0K	-270.980352
Energy at 298.15K
HF Energy	-270.980352
Nuclear repulsion energy	258.484477

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3075	4.32
2	A₁	3176	3066	24.45
3	A₁	3159	3050	18.38
4	A₁	3135	3026	5.53
5	A₁	1642	1585	2.08
6	A₁	1592	1537	14.88
7	A₁	1485	1433	8.19
8	A₁	1296	1251	0.58
9	A₁	1253	1210	3.48
10	A₁	965	931	3.05
11	A₁	918	886	1.08
12	A₁	850	820	0.18
13	A₁	423	408	0.29
14	A₂	1004	969	0.00
15	A₂	987	953	0.00
16	A₂	765	738	0.00
17	A₂	564	544	0.00
18	A₂	290	280	0.00
19	B₁	981	947	0.38
20	B₁	839	810	0.01
21	B₁	759	733	1.18
22	B₁	650	627	86.21
23	B₁	516	498	38.32
24	B₁	158	152	0.00
25	B₂	3174	3064	41.31
26	B₂	3142	3033	1.82
27	B₂	3135	3027	9.24
28	B₂	1553	1499	7.31
29	B₂	1489	1437	2.40
30	B₂	1424	1375	0.01
31	B₂	1313	1267	0.16
32	B₂	1188	1147	2.70
33	B₂	967	933	6.68
34	B₂	911	879	1.39
35	B₂	449	433	0.25
36	B₂	354i	342i	21.30

Unscaled Zero Point Vibrational Energy (zpe) 24489.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 23641.7 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 B3LYP/TZVP

A	B	C
0.12460	0.12458	0.06229

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.624
C2	1.262	0.994
C3	-1.262	0.994
C4	1.585	-0.342
C5	-1.585	-0.342
C6	0.680	-1.464
C7	-0.680	-1.464
H8	0.000	2.707
H9	2.116	1.666
H10	-2.116	1.666
H11	2.644	-0.571
H12	-2.644	-0.571
H13	1.136	-2.448
H14	-1.136	-2.448

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4105	1.4105	2.5252	2.5252	3.1616	3.1616	1.0829	2.1164	2.1164	3.4363	3.4363	4.2278	4.2278
C2	1.4105		2.5241	1.3746	3.1448	2.5259	3.1322	2.1276	1.0868	3.4442	2.0879	4.2079	3.4446	4.1955
C3	1.4105	2.5241		3.1448	1.3746	3.1322	2.5259	2.1276	3.4442	1.0868	4.2079	2.0879	4.1955	3.4446
C4	2.5252	1.3746	3.1448		3.1695	1.4414	2.5268	3.4362	2.0775	4.2105	1.0837	4.2348	2.1534	3.4410
C5	2.5252	3.1448	1.3746	3.1695		2.5268	1.4414	3.4362	4.2105	2.0775	4.2348	1.0837	3.4410	2.1534
C6	3.1616	2.5259	3.1322	1.4414	2.5268		1.3590	4.2256	3.4439	4.1967	2.1577	3.4412	1.0854	2.0657
C7	3.1616	3.1322	2.5259	2.5268	1.4414	1.3590		4.2256	4.1967	3.4439	3.4412	2.1577	2.0657	1.0854
H8	1.0829	2.1276	2.1276	3.4362	3.4362	4.2256	4.2256		2.3580	2.3580	4.2113	4.2113	5.2789	5.2789
H9	2.1164	1.0868	3.4442	2.0775	4.2105	3.4439	4.1967	2.3580		4.2319	2.2988	5.2595	4.2296	5.2448
H10	2.1164	3.4442	1.0868	4.2105	2.0775	4.1967	3.4439	2.3580	4.2319		5.2595	2.2988	5.2448	4.2296
H11	3.4363	2.0879	4.2079	1.0837	4.2348	2.1577	3.4412	4.2113	2.2988	5.2595		5.2878	2.4076	4.2208
H12	3.4363	4.2079	2.0879	4.2348	1.0837	3.4412	2.1577	4.2113	5.2595	2.2988	5.2878		4.2208	2.4076
H13	4.2278	3.4446	4.1955	2.1534	3.4410	1.0854	2.0657	5.2789	4.2296	5.2448	2.4076	4.2208		2.2728
H14	4.2278	4.1955	3.4446	3.4410	2.1534	2.0657	1.0854	5.2789	5.2448	4.2296	4.2208	2.4076	2.2728

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	26.524	C1	C2	H9	115.264
C1	C7	C6	77.589	C1	C7	H14	167.517
C2	C1	C7	75.888	C2	C1	H8	116.524
C2	C3	C4	25.143	C2	C3	H10	141.788
C3	C2	H9	141.788	C3	C4	C5	25.143
C3	C4	H11	167.055	C4	C3	H10	166.932
C4	C5	C6	26.353	C4	C5	H12	167.801
C5	C4	H11	167.801	C5	C6	C7	26.353
C5	C6	H13	141.247	C6	C5	H12	141.448
C6	C7	H14	114.895	C7	C1	H8	167.589
C7	C6	H13	114.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.106
3	C	-0.106
4	C	-0.122
5	C	-0.122
6	C	-0.112
7	C	-0.112
8	H	0.116
9	H	0.114
10	H	0.114
11	H	0.116
12	H	0.116
13	H	0.116
14	H	0.116

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	-0.058	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.863	0.000	0.000
y	0.000	-37.612	0.000
z	0.000	0.000	-37.605

Traceless
	x	y	z
x	-9.255	0.000	0.000
y	0.000	4.622	0.000
z	0.000	0.000	4.633

Polar
3z²-r²	9.266
x²-y²	-9.251
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	6.417	0.000	0.000
y	0.000	14.420	0.000
z	0.000	0.000	14.408

<r²> (average value of r²) Å²

<r²>	186.043
(<r²>)^1/2	13.640

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-270.980597
Energy at 298.15K
HF Energy	-270.980597
Nuclear repulsion energy	258.430229

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3074	3.74
2	A'	3175	3065	26.96
3	A'	3173	3063	41.52
4	A'	3158	3049	17.52
5	A'	3142	3033	2.56
6	A'	3136	3027	7.62
7	A'	3135	3026	5.62
8	A'	1648	1591	3.34
9	A'	1597	1542	12.12
10	A'	1550	1496	9.03
11	A'	1487	1435	2.80
12	A'	1481	1430	6.97
13	A'	1424	1375	0.01
14	A'	1312	1267	0.05
15	A'	1293	1248	1.08
16	A'	1247	1204	2.44
17	A'	1190	1149	2.21
18	A'	968	935	6.75
19	A'	962	929	3.61
20	A'	918	886	0.73
21	A'	910	878	0.97
22	A'	847	817	0.18
23	A'	449	433	0.22
24	A'	422	407	0.26
25	A'	98i	94i	22.92
26	A"	1006	971	0.00
27	A"	990	956	0.00
28	A"	982	948	0.28
29	A"	842	813	0.02
30	A"	766	740	0.28
31	A"	758	732	1.22
32	A"	649	626	85.50
33	A"	561	542	0.00
34	A"	515	497	38.43
35	A"	289	279	0.00
36	A"	151	146	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24608.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 23756.9 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 B3LYP/TZVP

A	B	C
0.12454	0.12451	0.06226

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.784	-1.386
C2	-0.824	-1.073
C3	1.622	-0.524
C4	-1.389	-0.177
C5	1.115	1.123
C6	-1.216	0.695
C7	0.000	1.331
H8	1.045	-2.435
H9	-1.353	-2.036
H10	2.689	-0.640
H11	-2.457	-0.032
H12	2.041	1.728
H13	-2.170	1.051
H14	-0.348	2.433

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6388	1.2018	2.4870	2.5300	2.8858	2.8280	1.0807	2.2342	2.0459	3.5125	3.3579	3.8297	3.9834
C2	1.6388		2.5071	1.0595	2.9292	1.8105	2.5417	2.3129	1.0983	3.5404	1.9361	4.0072	2.5143	3.5385
C3	1.2018	2.5071		3.0308	1.7230	3.0881	2.4643	1.9956	3.3372	1.0738	4.1084	2.2907	4.1063	3.5533
C4	2.4870	1.0595	3.0308		2.8204	0.8883	2.0499	3.3203	1.8594	4.1046	1.0777	3.9235	1.4549	2.8097
C5	2.5300	2.9292	1.7230	2.8204		2.3691	1.1339	3.5578	4.0080	2.3636	3.7535	1.1070	3.2858	1.9638
C6	2.8858	1.8105	3.0881	0.8883	2.3691		1.3721	3.8606	2.7337	4.1268	1.4386	3.4169	1.0191	1.9430
C7	2.8280	2.5417	2.4643	2.0499	1.1339	1.3721		3.9082	3.6286	3.3345	2.8099	2.0796	2.1885	1.1556
H8	1.0807	2.3129	1.9956	3.3203	3.5578	3.8606	3.9082		2.4317	2.4338	4.2471	4.2799	4.7422	5.0633
H9	2.2342	1.0983	3.3372	1.8594	4.0080	2.7337	3.6286	2.4317		4.2769	2.2872	5.0683	3.1925	4.5805
H10	2.0459	3.5404	1.0738	4.1046	2.3636	4.1268	3.3345	2.4338	4.2769		5.1821	2.4549	5.1456	4.3209
H11	3.5125	1.9361	4.1084	1.0777	3.7535	1.4386	2.8099	4.2471	2.2872	5.1821		4.8304	1.1201	3.2444
H12	3.3579	4.0072	2.2907	3.9235	1.1070	3.4169	2.0796	4.2799	5.0683	2.4549	4.8304		4.2660	2.4913
H13	3.8297	2.5143	4.1063	1.4549	3.2858	1.0191	2.1885	4.7422	3.1925	5.1456	1.1201	4.2660		2.2876
H14	3.9834	3.5385	3.5533	2.8097	1.9638	1.9430	1.1556	5.0633	4.5805	4.3209	3.2444	2.4913	2.2876

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	23.651	C1	C2	H9	107.789
C1	C7	C6	78.462	C1	C7	H14	178.579
C2	C1	C7	62.896	C2	C1	H8	114.982
C2	C3	C4	19.234	C2	C3	H10	161.155
C3	C2	H9	131.441	C3	C4	C5	34.010
C3	C4	H11	178.891	C4	C3	H10	179.612
C4	C5	C6	17.020	C4	C5	H12	174.279
C5	C4	H11	144.881	C5	C6	C7	17.233
C5	C6	H13	149.152	C6	C5	H12	157.260
C6	C7	H14	100.117	C7	C1	H8	177.878
C7	C6	H13	131.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.122
2	C	-0.112
3	C	-0.104
4	C	-0.109
5	C	-0.131
6	C	-0.126
7	C	-0.103
8	H	0.116
9	H	0.116
10	H	0.114
11	H	0.115
12	H	0.116
13	H	0.116
14	H	0.114

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

	x	y	z	Total
	-0.040	-0.052	0.000	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.599	0.002	0.000
y	0.002	-37.603	0.000
z	0.000	0.000	-46.859

Traceless
	x	y	z
x	4.632	0.002	0.000
y	0.002	4.626	0.000
z	0.000	0.000	-9.258

Polar
3z²-r²	-18.516
x²-y²	0.004
xy	0.002
xz	0.000
yz	0.000

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

	x	y	z
x	14.405	-0.007	0.000
y	-0.007	14.408	0.000
z	0.000	0.000	6.412

<r²> (average value of r²) Å²

<r²>	186.115
(<r²>)^1/2	13.642

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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