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	hartrees
Energy at 0K	-232.077784
Energy at 298.15K	-232.082300
HF Energy	-232.077784
Nuclear repulsion energy	189.712308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3147	3031	0.00
2	A₁'	1900	1830	0.00
3	A₁'	1465	1411	0.00
4	A₁'	804	774	0.00
5	A₁"	747	719	0.00
6	A₂'	3237	3118	0.00
7	A₂'	1096	1056	0.00
8	A₂'	506	488	0.00
9	A₂"	901	868	130.92
10	A₂"	214	206	8.66
11	E'	3238	3118	6.98
11	E'	3238	3118	6.98
12	E'	3147	3031	10.83
12	E'	3147	3031	10.83
13	E'	1689	1627	2.10
13	E'	1689	1627	2.09
14	E'	1433	1380	11.22
14	E'	1433	1380	11.22
15	E'	1124	1082	4.59
15	E'	1124	1082	4.59
16	E'	803	774	5.84
16	E'	803	774	5.84
17	E'	225	216	0.00
17	E'	225	216	0.00
18	E"	896	863	0.00
18	E"	896	863	0.00
19	E"	767	739	0.00
19	E"	767	739	0.00
20	E"	337	324	0.00
20	E"	337	324	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.831
C2	0.720	-0.416
C3	-0.720	-0.416
C4	0.000	2.162
C5	1.873	-1.081
C6	-1.873	-1.081
H7	-0.929	2.723
H8	0.929	2.723
H9	2.822	-0.557
H10	1.894	-2.166
H11	-1.894	-2.166
H12	-2.822	-0.557

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4398	1.4398	1.3311	2.6766	2.6766	2.1072	2.1072	3.1454	3.5451	3.5451	3.1454
C2	1.4398		1.4398	2.6766	1.3311	2.6766	3.5451	3.1454	2.1072	2.1072	3.1454	3.5451
C3	1.4398	1.4398		2.6766	2.6766	1.3311	3.1454	3.5451	3.5451	3.1454	2.1072	2.1072
C4	1.3311	2.6766	2.6766		3.7453	3.7453	1.0847	1.0847	3.9194	4.7242	4.7242	3.9194
C5	2.6766	1.3311	2.6766	3.7453		3.7453	4.7242	3.9194	1.0847	1.0847	3.9194	4.7242
C6	2.6766	2.6766	1.3311	3.7453	3.7453		3.9194	4.7242	4.7242	3.9194	1.0847	1.0847
H7	2.1072	3.5451	3.1454	1.0847	4.7242	3.9194		1.8572	4.9829	5.6448	4.9829	3.7875
H8	2.1072	3.1454	3.5451	1.0847	3.9194	4.7242	1.8572		3.7875	4.9829	5.6448	4.9829
H9	3.1454	2.1072	3.5451	3.9194	1.0847	4.7242	4.9829	3.7875		1.8572	4.9829	5.6448
H10	3.5451	2.1072	3.1454	4.7242	1.0847	3.9194	5.6448	4.9829	1.8572		3.7875	4.9829
H11	3.5451	3.1454	2.1072	4.7242	3.9194	1.0847	4.9829	5.6448	4.9829	3.7875		1.8572
H12	3.1454	3.5451	2.1072	3.9194	4.7242	1.0847	3.7875	4.9829	5.6448	4.9829	1.8572

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	121.115	C1	C4	H8	121.115
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.115
C2	C5	H10	121.115	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.115
C3	C6	H12	121.115	H7	C4	H8	117.771
H9	C5	H10	117.771	H11	C6	H12	117.771

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3PW91/6-311G**

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	-0.022
2	C	-0.022
3	C	-0.022
4	C	-0.234
5	C	-0.234
6	C	-0.234
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128

<r²>	167.484
(<r²>)^1/2	12.942

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)