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	hartrees
Energy at 0K	-231.913056
Energy at 298.15K	-231.917515
HF Energy	-231.636661
Nuclear repulsion energy	189.282931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3159	3159	0.00
2	A₁'	1881	1881	0.00
3	A₁'	1483	1483	0.00
4	A₁'	794	794	0.00
5	A₁"	749	749	0.00
6	A₂'	3250	3250	0.00
7	A₂'	1102	1102	0.00
8	A₂'	503	503	0.00
9	A₂"	887	887	121.93
10	A₂"	208	208	7.64
11	E'	3250	3250	8.33
11	E'	3250	3250	8.33
12	E'	3159	3159	10.44
12	E'	3159	3159	10.45
13	E'	1675	1675	3.56
13	E'	1675	1675	3.56
14	E'	1449	1449	10.32
14	E'	1449	1449	10.32
15	E'	1131	1131	3.82
15	E'	1131	1131	3.82
16	E'	798	798	6.72
16	E'	798	798	6.72
17	E'	222	222	0.00
17	E'	222	222	0.00
18	E"	879	879	0.00
18	E"	879	879	0.00
19	E"	762	762	0.00
19	E"	762	762	0.00
20	E"	327	327	0.00
20	E"	327	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.834
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.168
C5	1.878	-1.084
C6	-1.878	-1.084
H7	-0.928	2.727
H8	0.928	2.727
H9	2.826	-0.560
H10	1.898	-2.167
H11	-1.898	-2.167
H12	-2.826	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4443	1.4443	1.3346	2.6844	2.6844	2.1088	2.1088	3.1511	3.5511	3.5511	3.1511
C2	1.4443		1.4443	2.6844	1.3346	2.6844	3.5511	3.1511	2.1088	2.1088	3.1511	3.5511
C3	1.4443	1.4443		2.6844	2.6844	1.3346	3.1511	3.5511	3.5511	3.1511	2.1088	2.1088
C4	1.3346	2.6844	2.6844		3.7559	3.7559	1.0834	1.0834	3.9283	4.7331	4.7331	3.9283
C5	2.6844	1.3346	2.6844	3.7559		3.7559	4.7331	3.9283	1.0834	1.0834	3.9283	4.7331
C6	2.6844	2.6844	1.3346	3.7559	3.7559		3.9283	4.7331	4.7331	3.9283	1.0834	1.0834
H7	2.1088	3.5511	3.1511	1.0834	4.7331	3.9283		1.8561	4.9900	5.6521	4.9900	3.7960
H8	2.1088	3.1511	3.5511	1.0834	3.9283	4.7331	1.8561		3.7960	4.9900	5.6521	4.9900
H9	3.1511	2.1088	3.5511	3.9283	1.0834	4.7331	4.9900	3.7960		1.8561	4.9900	5.6521
H10	3.5511	2.1088	3.1511	4.7331	1.0834	3.9283	5.6521	4.9900	1.8561		3.7960	4.9900
H11	3.5511	3.1511	2.1088	4.7331	3.9283	1.0834	4.9900	5.6521	4.9900	3.7960		1.8561
H12	3.1511	3.5511	2.1088	3.9283	4.7331	1.0834	3.7960	4.9900	5.6521	4.9900	1.8561

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	121.060	C1	C4	H8	121.060
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.060
C2	C5	H10	121.060	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.060
C3	C6	H12	121.060	H7	C4	H8	117.880
H9	C5	H10	117.880	H11	C6	H12	117.880

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP/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	-0.023
2	C	-0.023
3	C	-0.023
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

<r²>	168.522
(<r²>)^1/2	12.982

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)