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	hartrees
Energy at 0K	-232.276934
Energy at 298.15K	-232.282707
Nuclear repulsion energy	201.241116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3124	3.44
2	A₁	3209	3102	8.55
3	A₁	3139	3034	6.77
4	A₁	1700	1644	1.98
5	A₁	1532	1481	30.01
6	A₁	1458	1409	0.05
7	A₁	1374	1329	25.02
8	A₁	1106	1069	1.70
9	A₁	999	966	2.67
10	A₁	910	880	8.48
11	A₁	680	657	0.04
12	A₂	949	917	0.00
13	A₂	783	757	0.00
14	A₂	695	672	0.00
15	A₂	495	479	0.00
16	B₁	973	941	36.83
17	B₁	936	905	1.33
18	B₁	797	770	47.65
19	B₁	639	618	41.25
20	B₁	211	204	4.11
21	B₂	3226	3118	12.53
22	B₂	3222	3115	6.75
23	B₂	3199	3092	3.12
24	B₂	1617	1563	0.01
25	B₂	1339	1294	0.11
26	B₂	1260	1218	0.23
27	B₂	1109	1072	8.22
28	B₂	966	934	3.82
29	B₂	808	781	0.94
30	B₂	346	334	0.36

Atom	y (Å)	z (Å)
C1	0.000	0.758
C2	0.000	2.096
C3	1.175	-0.126
C4	-1.175	-0.126
C5	0.736	-1.400
C6	-0.736	-1.400
H7	0.923	2.661
H8	-0.923	2.661
H9	2.197	0.218
H10	-2.197	0.218
H11	1.347	-2.290
H12	-1.347	-2.290

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3378	1.4707	1.4707	2.2802	2.2802	2.1147	2.1147	2.2628	2.2628	3.3325	3.3325
C2	1.3378		2.5136	2.5136	3.5726	3.5726	1.0822	1.0822	2.8905	2.8905	4.5881	4.5881
C3	1.4707	2.5136		2.3507	1.3477	2.2971	2.7981	3.4884	1.0784	3.3903	2.1708	3.3235
C4	1.4707	2.5136	2.3507		2.2971	1.3477	3.4884	2.7981	3.3903	1.0784	3.3235	2.1708
C5	2.2802	3.5726	1.3477	2.2971		1.4720	4.0651	4.3866	2.1804	3.3501	1.0795	2.2652
C6	2.2802	3.5726	2.2971	1.3477	1.4720		4.3866	4.0651	3.3501	2.1804	2.2652	1.0795
H7	2.1147	1.0822	2.7981	3.4884	4.0651	4.3866		1.8461	2.7552	3.9629	4.9689	5.4464
H8	2.1147	1.0822	3.4884	2.7981	4.3866	4.0651	1.8461		3.9629	2.7552	5.4464	4.9689
H9	2.2628	2.8905	1.0784	3.3903	2.1804	3.3501	2.7552	3.9629		4.3949	2.6482	4.3421
H10	2.2628	2.8905	3.3903	1.0784	3.3501	2.1804	3.9629	2.7552	4.3949		4.3421	2.6482
H11	3.3325	4.5881	2.1708	3.3235	1.0795	2.2652	4.9689	5.4464	2.6482	4.3421		2.6942
H12	3.3325	4.5881	3.3235	2.1708	2.2652	1.0795	5.4464	4.9689	4.3421	2.6482	2.6942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.465	C1	C2	H8	121.465
C1	C3	C5	107.922	C1	C3	H9	124.450
C1	C4	C6	107.922	C1	C4	H10	124.450
C2	C1	C3	126.949	C2	C1	C4	126.949
C3	C1	C4	106.101	C3	C5	C6	109.027
C3	C5	H11	126.497	C4	C6	C5	109.027
C4	C6	H12	126.497	C5	C3	H9	127.627
C5	C6	H12	124.477	C6	C4	H10	127.627
C6	C5	H11	124.477	H7	C2	H8	117.070

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3LYP/cc-pVTZ

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	0.159	-0.083
2	C	-0.268	-0.083
3	C	-0.164	-0.345
4	C	-0.164	-0.345
5	C	-0.120	0.377
6	C	-0.120	-0.469
7	H	0.118	0.123
8	H	0.118	0.123
9	H	0.107	0.164
10	H	0.107	0.164
11	H	0.113	0.186
12	H	0.113	0.186

<r²>	137.866
(<r²>)^1/2	11.742

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)