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	hartrees
Energy at 0K	-228.851888
Energy at 298.15K	-228.856186
HF Energy	-228.724977
Nuclear repulsion energy	187.131069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3423	3423	0.00
2	A₁'	2045	2045	0.00
3	A₁'	1614	1614	0.00
4	A₁'	828	828	0.00
5	A₁"	823	823	0.00
6	A₂'	3573	3573	0.00
7	A₂'	1180	1180	0.00
8	A₂'	533	533	0.00
9	A₂"	950	950	58.49
10	A₂"	213	213	1.51
11	E'	3573	3573	0.67
11	E'	3573	3573	0.67
12	E'	3420	3420	48.75
12	E'	3420	3420	48.75
13	E'	1810	1810	34.11
13	E'	1810	1810	34.11
14	E'	1577	1577	3.84
14	E'	1577	1577	3.84
15	E'	1224	1224	5.12
15	E'	1224	1224	5.12
16	E'	871	871	1.36
16	E'	871	871	1.36
17	E'	234	234	0.00
17	E'	234	234	0.00
18	E"	944	944	0.00
18	E"	944	944	0.00
19	E"	825	825	0.00
19	E"	825	825	0.00
20	E"	370	370	0.00
20	E"	370	370	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.850
C2	0.736	-0.425
C3	-0.736	-0.425
C4	0.000	2.190
C5	1.896	-1.095
C6	-1.896	-1.095
H7	-0.935	2.764
H8	0.935	2.764
H9	2.861	-0.572
H10	1.926	-2.192
H11	-1.926	-2.192
H12	-2.861	-0.572

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4714	1.4714	1.3402	2.7161	2.7161	2.1306	2.1306	3.1951	3.5999	3.5999	3.1951
C2	1.4714		1.4714	2.7161	1.3402	2.7161	3.5999	3.1951	2.1306	2.1306	3.1951	3.5999
C3	1.4714	1.4714		2.7161	2.7161	1.3402	3.1951	3.5999	3.5999	3.1951	2.1306	2.1306
C4	1.3402	2.7161	2.7161		3.7928	3.7928	1.0972	1.0972	3.9769	4.7862	4.7862	3.9769
C5	2.7161	1.3402	2.7161	3.7928		3.7928	4.7862	3.9769	1.0972	1.0972	3.9769	4.7862
C6	2.7161	2.7161	1.3402	3.7928	3.7928		3.9769	4.7862	4.7862	3.9769	1.0972	1.0972
H7	2.1306	3.5999	3.1951	1.0972	4.7862	3.9769		1.8697	5.0539	5.7224	5.0539	3.8526
H8	2.1306	3.1951	3.5999	1.0972	3.9769	4.7862	1.8697		3.8526	5.0539	5.7224	5.0539
H9	3.1951	2.1306	3.5999	3.9769	1.0972	4.7862	5.0539	3.8526		1.8697	5.0539	5.7224
H10	3.5999	2.1306	3.1951	4.7862	1.0972	3.9769	5.7224	5.0539	1.8697		3.8526	5.0539
H11	3.5999	3.1951	2.1306	4.7862	3.9769	1.0972	5.0539	5.7224	5.0539	3.8526		1.8697
H12	3.1951	3.5999	2.1306	3.9769	4.7862	1.0972	3.8526	5.0539	5.7224	5.0539	1.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C5	150.000
C1	C3	C2	60.000	C1	C3	C6	150.000
C1	C4	H7	121.563	C1	C4	H8	121.563
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.563
C2	C5	H10	121.563	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.563
C3	C6	H12	121.563	H7	C4	H8	116.874
H9	C5	H10	116.874	H11	C6	H12	116.874

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP/STO-3G

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	-0.018
2	C	-0.018
3	C	-0.018
4	C	-0.143
5	C	-0.143
6	C	-0.143
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081

<r²>	170.329
(<r²>)^1/2	13.051

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)