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	hartrees
Energy at 0K	-232.118999
Energy at 298.15K	-232.124712
Nuclear repulsion energy	200.643607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3132	3.57
2	A₁	3238	3109	7.68
3	A₁	3165	3039	6.24
4	A₁	1714	1646	2.55
5	A₁	1547	1486	36.00
6	A₁	1458	1399	0.04
7	A₁	1376	1321	25.02
8	A₁	1105	1061	2.05
9	A₁	1017	976	2.13
10	A₁	917	880	9.34
11	A₁	676	649	0.06
12	A₂	941	904	0.00
13	A₂	779	748	0.00
14	A₂	691	663	0.00
15	A₂	488	469	0.00
16	B₁	965	926	45.78
17	B₁	930	893	1.73
18	B₁	790	758	63.44
19	B₁	634	609	47.31
20	B₁	206	198	5.18
21	B₂	3257	3127	4.18
22	B₂	3256	3126	13.73
23	B₂	3228	3099	3.07
24	B₂	1629	1564	0.27
25	B₂	1347	1293	0.34
26	B₂	1259	1208	0.45
27	B₂	1108	1063	10.97
28	B₂	965	926	3.31
29	B₂	802	770	1.30
30	B₂	341	327	0.54

Atom	y (Å)	z (Å)
C1	0.000	0.758
C2	0.000	2.103
C3	1.178	-0.124
C4	-1.178	-0.124
C5	0.736	-1.405
C6	-0.736	-1.405
H7	0.927	2.670
H8	-0.927	2.670
H9	2.204	0.221
H10	-2.204	0.221
H11	1.350	-2.299
H12	-1.350	-2.299

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3456	1.4715	1.4715	2.2846	2.2846	2.1254	2.1254	2.2686	2.2686	3.3413	3.3413
C2	1.3456		2.5199	2.5199	3.5848	3.5848	1.0867	1.0867	2.8985	2.8985	4.6044	4.6044
C3	1.4715	2.5199		2.3556	1.3549	2.3025	2.8059	3.4987	1.0831	3.3996	2.1811	3.3342
C4	1.4715	2.5199	2.3556		2.3025	1.3549	3.4987	2.8059	3.3996	1.0831	3.3342	2.1811
C5	2.2846	3.5848	1.3549	2.3025		1.4714	4.0799	4.4016	2.1913	3.3598	1.0843	2.2689
C6	2.2846	3.5848	2.3025	1.3549	1.4714		4.4016	4.0799	3.3598	2.1913	2.2689	1.0843
H7	2.1254	1.0867	2.8059	3.4987	4.0799	4.4016		1.8542	2.7620	3.9753	4.9869	5.4658
H8	2.1254	1.0867	3.4987	2.8059	4.4016	4.0799	1.8542		3.9753	2.7620	5.4658	4.9869
H9	2.2686	2.8985	1.0831	3.3996	2.1913	3.3598	2.7620	3.9753		4.4085	2.6608	4.3568
H10	2.2686	2.8985	3.3996	1.0831	3.3598	2.1913	3.9753	2.7620	4.4085		4.3568	2.6608
H11	3.3413	4.6044	2.1811	3.3342	1.0843	2.2689	4.9869	5.4658	2.6608	4.3568		2.6998
H12	3.3413	4.6044	3.3342	2.1811	2.2689	1.0843	5.4658	4.9869	4.3568	2.6608	2.6998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.445	C1	C2	H8	121.445
C1	C3	C5	107.788	C1	C3	H9	124.559
C1	C4	C6	107.788	C1	C4	H10	124.559
C2	C1	C3	126.833	C2	C1	C4	126.833
C3	C1	C4	106.335	C3	C5	C6	109.044
C3	C5	H11	126.450	C4	C6	C5	109.044
C4	C6	H12	126.450	C5	C3	H9	127.652
C5	C6	H12	124.505	C6	C4	H10	127.652
C6	C5	H11	124.505	H7	C2	H8	117.110

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3PW91/6-31+G**

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	0.253
2	C	-0.230
3	C	-0.309
4	C	-0.309
5	C	-0.165
6	C	-0.165
7	H	0.162
8	H	0.162
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)