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	hartrees
Energy at 0K	-232.132118
Energy at 298.15K	-232.137652
Nuclear repulsion energy	199.384221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3137	6.55
2	A₁	3122	3114	19.84
3	A₁	3056	3049	13.06
4	A₁	1636	1632	1.11
5	A₁	1477	1473	22.75
6	A₁	1421	1418	0.06
7	A₁	1333	1330	23.45
8	A₁	1077	1074	1.73
9	A₁	970	968	2.39
10	A₁	882	880	6.65
11	A₁	661	660	0.06
12	A₂	880	878	0.00
13	A₂	742	741	0.00
14	A₂	654	652	0.00
15	A₂	469	468	0.00
16	B₁	909	907	39.68
17	B₁	867	865	2.79
18	B₁	756	754	48.95
19	B₁	616	614	41.81
20	B₁	203	202	4.27
21	B₂	3139	3131	30.22
22	B₂	3136	3129	12.67
23	B₂	3112	3104	3.78
24	B₂	1558	1554	0.00
25	B₂	1290	1287	0.05
26	B₂	1218	1215	0.26
27	B₂	1078	1075	9.32
28	B₂	941	938	3.35
29	B₂	784	782	0.76
30	B₂	338	337	0.37

Atom	y (Å)	z (Å)
C1	0.000	0.764
C2	0.000	2.116
C3	1.185	-0.126
C4	-1.185	-0.126
C5	0.742	-1.414
C6	-0.742	-1.414
H7	0.929	2.690
H8	-0.929	2.690
H9	2.217	0.222
H10	-2.217	0.222
H11	1.358	-2.313
H12	-1.358	-2.313

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3523	1.4822	1.4822	2.3008	2.3008	2.1388	2.1388	2.2823	2.2823	3.3632	3.3632
C2	1.3523		2.5364	2.5364	3.6074	3.6074	1.0922	1.0922	2.9163	2.9163	4.6327	4.6327
C3	1.4822	2.5364		2.3705	1.3622	2.3176	2.8281	3.5218	1.0887	3.4198	2.1935	3.3542
C4	1.4822	2.5364	2.3705		2.3176	1.3622	3.5218	2.8281	3.4198	1.0887	3.3542	2.1935
C5	2.3008	3.6074	1.3622	2.3176		1.4831	4.1087	4.4314	2.2027	3.3805	1.0899	2.2840
C6	2.3008	3.6074	2.3176	1.3622	1.4831		4.4314	4.1087	3.3805	2.2027	2.2840	1.0899
H7	2.1388	1.0922	2.8281	3.5218	4.1087	4.4314		1.8583	2.7845	3.9991	5.0215	5.5012
H8	2.1388	1.0922	3.5218	2.8281	4.4314	4.1087	1.8583		3.9991	2.7845	5.5012	5.0215
H9	2.2823	2.9163	1.0887	3.4198	2.2027	3.3805	2.7845	3.9991		4.4338	2.6758	4.3823
H10	2.2823	2.9163	3.4198	1.0887	3.3805	2.2027	3.9991	2.7845	4.4338		4.3823	2.6758
H11	3.3632	4.6327	2.1935	3.3542	1.0899	2.2840	5.0215	5.5012	2.6758	4.3823		2.7164
H12	3.3632	4.6327	3.3542	2.1935	2.2840	1.0899	5.5012	5.0215	4.3823	2.6758	2.7164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.710	C1	C2	H8	121.710
C1	C3	C5	107.898	C1	C3	H9	124.470
C1	C4	C6	107.898	C1	C4	H10	124.470
C2	C1	C3	126.906	C2	C1	C4	126.906
C3	C1	C4	106.187	C3	C5	C6	109.008
C3	C5	H11	126.535	C4	C6	C5	109.008
C4	C6	H12	126.535	C5	C3	H9	127.632
C5	C6	H12	124.456	C6	C4	H10	127.632
C6	C5	H11	124.456	H7	C2	H8	116.579

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: BLYP/6-311G*

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	0.082
2	C	-0.402
3	C	-0.207
4	C	-0.207
5	C	-0.183
6	C	-0.183
7	H	0.203
8	H	0.203
9	H	0.172
10	H	0.172
11	H	0.176
12	H	0.176

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)