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	hartrees
Energy at 0K	-229.354351
Energy at 298.15K	-229.360534
Nuclear repulsion energy	201.481292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3435	3101	9.99
2	A₁	3405	3074	1.59
3	A₁	3320	2997	8.54
4	A₁	1867	1685	10.75
5	A₁	1680	1516	38.86
6	A₁	1610	1453	1.13
7	A₁	1498	1352	24.71
8	A₁	1232	1112	2.17
9	A₁	1007	909	5.81
10	A₁	949	857	17.40
11	A₁	734	663	0.48
12	A₂	1124	1014	0.00
13	A₂	904	816	0.00
14	A₂	793	716	0.00
15	A₂	561	506	0.00
16	B₁	1138	1028	62.70
17	B₁	1107	999	4.13
18	B₁	900	813	85.50
19	B₁	688	621	48.14
20	B₁	226	204	5.84
21	B₂	3424	3090	16.71
22	B₂	3398	3067	0.03
23	B₂	3397	3066	7.56
24	B₂	1766	1594	0.17
25	B₂	1458	1316	0.00
26	B₂	1375	1241	0.01
27	B₂	1229	1109	7.08
28	B₂	1049	947	2.47
29	B₂	887	801	1.85
30	B₂	382	345	0.77

Atom	y (Å)	z (Å)
C1	0.000	0.770
C2	0.000	2.091
C3	1.179	-0.133
C4	-1.179	-0.133
C5	0.745	-1.394
C6	-0.745	-1.394
H7	0.913	2.655
H8	-0.913	2.655
H9	2.192	0.207
H10	-2.192	0.207
H11	1.344	-2.279
H12	-1.344	-2.279

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3213	1.4853	1.4853	2.2887	2.2887	2.0947	2.0947	2.2628	2.2628	3.3316	3.3316
C2	1.3213		2.5178	2.5178	3.5642	3.5642	1.0733	1.0733	2.8903	2.8903	4.5719	4.5719
C3	1.4853	2.5178		2.3582	1.3338	2.3001	2.8009	3.4861	1.0681	3.3879	2.1516	3.3118
C4	1.4853	2.5178	2.3582		2.3001	1.3338	3.4861	2.8009	3.3879	1.0681	3.3118	2.1516
C5	2.2887	3.5642	1.3338	2.3001		1.4890	4.0528	4.3756	2.1583	3.3444	1.0683	2.2680
C6	2.2887	3.5642	2.3001	1.3338	1.4890		4.3756	4.0528	3.3444	2.1583	2.2680	1.0683
H7	2.0947	1.0733	2.8009	3.4861	4.0528	4.3756		1.8268	2.7617	3.9540	4.9523	5.4255
H8	2.0947	1.0733	3.4861	2.8009	4.3756	4.0528	1.8268		3.9540	2.7617	5.4255	4.9523
H9	2.2628	2.8903	1.0681	3.3879	2.1583	3.3444	2.7617	3.9540		4.3832	2.6261	4.3218
H10	2.2628	2.8903	3.3879	1.0681	3.3444	2.1583	3.9540	2.7617	4.3832		4.3218	2.6261
H11	3.3316	4.5719	2.1516	3.3118	1.0683	2.2680	4.9523	5.4255	2.6261	4.3218		2.6879
H12	3.3316	4.5719	3.3118	2.1516	2.2680	1.0683	5.4255	4.9523	4.3218	2.6261	2.6879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.681	C1	C2	H8	121.681
C1	C3	C5	108.437	C1	C3	H9	123.973
C1	C4	C6	108.437	C1	C4	H10	123.973
C2	C1	C3	127.453	C2	C1	C4	127.453
C3	C1	C4	105.094	C3	C5	C6	109.016
C3	C5	H11	126.851	C4	C6	C5	109.016
C4	C6	H12	126.851	C5	C3	H9	127.590
C5	C6	H12	124.133	C6	C4	H10	127.590
C6	C5	H11	124.133	H7	C2	H8	116.638

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.090	-0.073
2	C	-0.400	-0.073
3	C	-0.212	-0.397
4	C	-0.212	-0.397
5	C	-0.245	0.428
6	C	-0.245	-0.558
7	H	0.229	0.127
8	H	0.229	0.127
9	H	0.236	0.191
10	H	0.236	0.191
11	H	0.237	0.218
12	H	0.237	0.218

<r²>	137.645
(<r²>)^1/2	11.732

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)