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	hartrees
Energy at 0K	-232.078147
Energy at 298.15K	-232.083892
HF Energy	-232.078147
Nuclear repulsion energy	200.903386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3113	6.80
2	A₁	3263	3090	1.95
3	A₁	3189	3020	2.85
4	A₁	1759	1666	6.75
5	A₁	1593	1508	30.85
6	A₁	1480	1401	0.34
7	A₁	1393	1319	25.23
8	A₁	1115	1056	1.45
9	A₁	1020	966	3.67
10	A₁	923	874	9.05
11	A₁	678	642	0.04
12	A₂	976	924	0.00
13	A₂	806	763	0.00
14	A₂	711	673	0.00
15	A₂	501	475	0.00
16	B₁	991	939	40.19
17	B₁	962	911	4.13
18	B₁	814	771	51.68
19	B₁	640	606	25.76
20	B₁	201	190	3.05
21	B₂	3278	3105	12.65
22	B₂	3275	3102	6.47
23	B₂	3257	3085	0.32
24	B₂	1676	1587	0.09
25	B₂	1370	1298	0.04
26	B₂	1269	1202	0.06
27	B₂	1119	1060	7.79
28	B₂	975	924	1.95
29	B₂	807	764	1.81
30	B₂	336	318	0.23

Atom	y (Å)	z (Å)
C1	0.000	0.759
C2	0.000	2.097
C3	1.179	-0.127
C4	-1.179	-0.127
C5	0.738	-1.400
C6	-0.738	-1.400
H7	0.927	2.664
H8	-0.927	2.664
H9	2.203	0.222
H10	-2.203	0.222
H11	1.350	-2.295
H12	-1.350	-2.295

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3381	1.4745	1.4745	2.2822	2.2822	2.1183	2.1183	2.2679	2.2679	3.3388	3.3388
C2	1.3381		2.5171	2.5171	3.5746	3.5746	1.0862	1.0862	2.8933	2.8933	4.5947	4.5947
C3	1.4745	2.5171		2.3573	1.3474	2.3014	2.8022	3.4959	1.0826	3.4001	2.1745	3.3306
C4	1.4745	2.5171	2.3573		2.3014	1.3474	3.4959	2.8022	3.4001	1.0826	3.3306	2.1745
C5	2.2822	3.5746	1.3474	2.3014		1.4767	4.0687	4.3922	2.1861	3.3596	1.0835	2.2718
C6	2.2822	3.5746	2.3014	1.3474	1.4767		4.3922	4.0687	3.3596	2.1861	2.2718	1.0835
H7	2.1183	1.0862	2.8022	3.4959	4.0687	4.3922		1.8532	2.7555	3.9699	4.9767	5.4563
H8	2.1183	1.0862	3.4959	2.8022	4.3922	4.0687	1.8532		3.9699	2.7555	5.4563	4.9767
H9	2.2679	2.8933	1.0826	3.4001	2.1861	3.3596	2.7555	3.9699		4.4069	2.6576	4.3544
H10	2.2679	2.8933	3.4001	1.0826	3.3596	2.1861	3.9699	2.7555	4.4069		4.3544	2.6576
H11	3.3388	4.5947	2.1745	3.3306	1.0835	2.2718	4.9767	5.4563	2.6576	4.3544		2.6999
H12	3.3388	4.5947	3.3306	2.1745	2.2718	1.0835	5.4563	4.9767	4.3544	2.6576	2.6999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.453	C1	C2	H8	121.453
C1	C3	C5	107.859	C1	C3	H9	124.259
C1	C4	C6	107.859	C1	C4	H10	124.259
C2	C1	C3	126.931	C2	C1	C4	126.931
C3	C1	C4	106.137	C3	C5	C6	109.073
C3	C5	H11	126.560	C4	C6	C5	109.073
C4	C6	H12	126.560	C5	C3	H9	127.883
C5	C6	H12	124.367	C6	C4	H10	127.883
C6	C5	H11	124.367	H7	C2	H8	117.094

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: M06-2X/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
1	C	0.119
2	C	-0.422
3	C	-0.168
4	C	-0.168
5	C	-0.184
6	C	-0.184
7	H	0.176
8	H	0.176
9	H	0.163
10	H	0.163
11	H	0.164
12	H	0.164

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)