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	hartrees
Energy at 0K	-232.101508
Energy at 298.15K	-232.107207
Nuclear repulsion energy	200.777156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3124	4.94
2	A₁	3241	3101	10.33
3	A₁	3174	3037	7.20
4	A₁	1727	1653	4.05
5	A₁	1562	1495	28.63
6	A₁	1475	1411	0.03
7	A₁	1388	1328	24.58
8	A₁	1114	1066	1.76
9	A₁	1021	976	2.67
10	A₁	920	880	8.00
11	A₁	678	648	0.07
12	A₂	940	899	0.00
13	A₂	783	749	0.00
14	A₂	693	663	0.00
15	A₂	490	469	0.00
16	B₁	962	920	43.29
17	B₁	926	886	2.92
18	B₁	797	763	49.98
19	B₁	642	614	28.64
20	B₁	206	197	3.46
21	B₂	3260	3119	9.93
22	B₂	3259	3118	14.21
23	B₂	3231	3091	3.65
24	B₂	1645	1574	0.01
25	B₂	1357	1298	0.06
26	B₂	1267	1213	0.13
27	B₂	1116	1068	9.07
28	B₂	973	931	2.09
29	B₂	803	768	1.72
30	B₂	339	324	0.44

Atom	y (Å)	z (Å)
C1	0.000	0.757
C2	0.000	2.101
C3	1.177	-0.125
C4	-1.177	-0.125
C5	0.736	-1.403
C6	-0.736	-1.403
H7	0.926	2.671
H8	-0.926	2.671
H9	2.203	0.223
H10	-2.203	0.223
H11	1.349	-2.298
H12	-1.349	-2.298

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3437	1.4710	1.4710	2.2823	2.2823	2.1259	2.1259	2.2673	2.2673	3.3400	3.3400
C2	1.3437		2.5178	2.5178	3.5806	3.5806	1.0873	1.0873	2.8952	2.8952	4.6014	4.6014
C3	1.4710	2.5178		2.3545	1.3526	2.3010	2.8069	3.4984	1.0836	3.3986	2.1803	3.3326
C4	1.4710	2.5178	2.3545		2.3010	1.3526	3.4984	2.8069	3.3986	1.0836	3.3326	2.1803
C5	2.2823	3.5806	1.3526	2.3010		1.4716	4.0785	4.3999	2.1906	3.3592	1.0849	2.2687
C6	2.2823	3.5806	2.3010	1.3526	1.4716		4.3999	4.0785	3.3592	2.1906	2.2687	1.0849
H7	2.1259	1.0873	2.8069	3.4984	4.0785	4.3999		1.8518	2.7612	3.9730	4.9871	5.4651
H8	2.1259	1.0873	3.4984	2.8069	4.3999	4.0785	1.8518		3.9730	2.7612	5.4651	4.9871
H9	2.2673	2.8952	1.0836	3.3986	2.1906	3.3592	2.7612	3.9730		4.4070	2.6622	4.3562
H10	2.2673	2.8952	3.3986	1.0836	3.3592	2.1906	3.9730	2.7612	4.4070		4.3562	2.6622
H11	3.3400	4.6014	2.1803	3.3326	1.0849	2.2687	4.9871	5.4651	2.6622	4.3562		2.6979
H12	3.3400	4.6014	3.3326	2.1803	2.2687	1.0849	5.4651	4.9871	4.3562	2.6622	2.6979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.614	C1	C2	H8	121.614
C1	C3	C5	107.790	C1	C3	H9	124.442
C1	C4	C6	107.790	C1	C4	H10	124.442
C2	C1	C3	126.839	C2	C1	C4	126.839
C3	C1	C4	106.322	C3	C5	C6	109.049
C3	C5	H11	126.539	C4	C6	C5	109.049
C4	C6	H12	126.539	C5	C3	H9	127.768
C5	C6	H12	124.412	C6	C4	H10	127.768
C6	C5	H11	124.412	H7	C2	H8	116.771

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	C	0.153	-0.100
2	C	-0.442	-0.100
3	C	-0.180	-0.337
4	C	-0.180	-0.337
5	C	-0.180	0.354
6	C	-0.180	-0.467
7	H	0.182	0.133
8	H	0.182	0.133
9	H	0.160	0.172
10	H	0.160	0.172
11	H	0.162	0.189
12	H	0.162	0.189

<r²>	137.717
(<r²>)^1/2	11.735

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)