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	hartrees
Energy at 0K	-231.891950
Energy at 298.15K	-231.896374
HF Energy	-231.625656
Nuclear repulsion energy	189.249217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3162	3162	0.00
2	A₁'	1884	1884	0.00
3	A₁'	1491	1491	0.00
4	A₁'	794	794	0.00
5	A₁"	750	750	0.00
6	A₂'	3251	3251	0.00
7	A₂'	1110	1110	0.00
8	A₂'	502	502	0.00
9	A₂"	876	876	139.06
10	A₂"	207	207	7.72
11	E'	3252	3252	11.28
11	E'	3252	3252	11.29
12	E'	3161	3161	14.95
12	E'	3161	3161	14.95
13	E'	1677	1677	3.64
13	E'	1677	1677	3.64
14	E'	1455	1455	10.93
14	E'	1455	1455	10.94
15	E'	1138	1138	4.25
15	E'	1138	1138	4.25
16	E'	798	798	6.24
16	E'	798	798	6.24
17	E'	222	222	0.00
17	E'	222	222	0.00
18	E"	868	868	0.00
18	E"	868	868	0.00
19	E"	760	760	0.00
19	E"	760	760	0.00
20	E"	326	326	0.00
20	E"	326	326	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	2.169
C5	1.878	-1.084
C6	-1.878	-1.084
H7	-0.927	2.730
H8	0.927	2.730
H9	2.828	-0.562
H10	1.901	-2.168
H11	-1.901	-2.168
H12	-2.828	-0.562

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4443	1.4443	1.3347	2.6845	2.6845	2.1107	2.1107	3.1538	3.5530	3.5530	3.1538
C2	1.4443		1.4443	2.6845	1.3347	2.6845	3.5530	3.1538	2.1107	2.1107	3.1538	3.5530
C3	1.4443	1.4443		2.6845	2.6845	1.3347	3.1538	3.5530	3.5530	3.1538	2.1107	2.1107
C4	1.3347	2.6845	2.6845		3.7561	3.7561	1.0837	1.0837	3.9313	4.7347	4.7347	3.9313
C5	2.6845	1.3347	2.6845	3.7561		3.7561	4.7347	3.9313	1.0837	1.0837	3.9313	4.7347
C6	2.6845	2.6845	1.3347	3.7561	3.7561		3.9313	4.7347	4.7347	3.9313	1.0837	1.0837
H7	2.1107	3.5530	3.1538	1.0837	4.7347	3.9313		1.8538	4.9939	5.6557	4.9939	3.8019
H8	2.1107	3.1538	3.5530	1.0837	3.9313	4.7347	1.8538		3.8019	4.9939	5.6557	4.9939
H9	3.1538	2.1107	3.5530	3.9313	1.0837	4.7347	4.9939	3.8019		1.8538	4.9939	5.6557
H10	3.5530	2.1107	3.1538	4.7347	1.0837	3.9313	5.6557	4.9939	1.8538		3.8019	4.9939
H11	3.5530	3.1538	2.1107	4.7347	3.9313	1.0837	4.9939	5.6557	4.9939	3.8019		1.8538
H12	3.1538	3.5530	2.1107	3.9313	4.7347	1.0837	3.8019	4.9939	5.6557	4.9939	1.8538

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	121.212	C1	C4	H8	121.212
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.212
C2	C5	H10	121.212	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.212
C3	C6	H12	121.212	H7	C4	H8	117.576
H9	C5	H10	117.576	H11	C6	H12	117.576

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	0.058
2	C	0.058
3	C	0.058
4	C	-0.499
5	C	-0.499
6	C	-0.499
7	H	0.221
8	H	0.221
9	H	0.221
10	H	0.221
11	H	0.221
12	H	0.221

<r²>	168.593
(<r²>)^1/2	12.984

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)