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	hartrees
Energy at 0K	-232.143005
Energy at 298.15K	-232.147502
HF Energy	-232.143005
Nuclear repulsion energy	189.008477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3160	3029	0.00
2	A₁'	1891	1813	0.00
3	A₁'	1499	1437	0.00
4	A₁'	803	770	0.00
5	A₁"	749	718	0.00
6	A₂'	3249	3114	0.00
7	A₂'	1103	1057	0.00
8	A₂'	501	480	0.00
9	A₂"	890	854	124.88
10	A₂"	216	207	4.27
11	E'	3249	3115	12.28
11	E'	3249	3115	12.28
12	E'	3159	3029	16.79
12	E'	3159	3029	16.79
13	E'	1686	1617	4.02
13	E'	1686	1617	4.02
14	E'	1461	1401	5.66
14	E'	1461	1401	5.66
15	E'	1136	1089	3.70
15	E'	1136	1089	3.70
16	E'	809	776	5.36
16	E'	809	776	5.36
17	E'	223	214	0.00
17	E'	223	214	0.00
18	E"	884	848	0.00
18	E"	884	848	0.00
19	E"	766	734	0.00
19	E"	766	734	0.00
20	E"	345	331	0.00
20	E"	345	331	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.833
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.172
C5	1.881	-1.086
C6	-1.881	-1.086
H7	-0.928	2.734
H8	0.928	2.734
H9	2.832	-0.563
H10	1.904	-2.171
H11	-1.904	-2.171
H12	-2.832	-0.563

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4435	1.4435	1.3384	2.6873	2.6873	2.1155	2.1155	3.1578	3.5569	3.5569	3.1578
C2	1.4435		1.4435	2.6873	1.3384	2.6873	3.5569	3.1578	2.1155	2.1155	3.1578	3.5569
C3	1.4435	1.4435		2.6873	2.6873	1.3384	3.1578	3.5569	3.5569	3.1578	2.1155	2.1155
C4	1.3384	2.6873	2.6873		3.7618	3.7618	1.0854	1.0854	3.9372	4.7419	4.7419	3.9372
C5	2.6873	1.3384	2.6873	3.7618		3.7618	4.7419	3.9372	1.0854	1.0854	3.9372	4.7419
C6	2.6873	2.6873	1.3384	3.7618	3.7618		3.9372	4.7419	4.7419	3.9372	1.0854	1.0854
H7	2.1155	3.5569	3.1578	1.0854	4.7419	3.9372		1.8565	5.0014	5.6642	5.0014	3.8077
H8	2.1155	3.1578	3.5569	1.0854	3.9372	4.7419	1.8565		3.8077	5.0014	5.6642	5.0014
H9	3.1578	2.1155	3.5569	3.9372	1.0854	4.7419	5.0014	3.8077		1.8565	5.0014	5.6642
H10	3.5569	2.1155	3.1578	4.7419	1.0854	3.9372	5.6642	5.0014	1.8565		3.8077	5.0014
H11	3.5569	3.1578	2.1155	4.7419	3.9372	1.0854	5.0014	5.6642	5.0014	3.8077		1.8565
H12	3.1578	3.5569	2.1155	3.9372	4.7419	1.0854	3.8077	5.0014	5.6642	5.0014	1.8565

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	121.214	C1	C4	H8	121.214
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.214
C2	C5	H10	121.214	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.214
C3	C6	H12	121.214	H7	C4	H8	117.572
H9	C5	H10	117.572	H11	C6	H12	117.572

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: TPSSh/6-31G**

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	0.109
2	C	0.109
3	C	0.109
4	C	-0.379
5	C	-0.379
6	C	-0.379
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135

<r²>	168.388
(<r²>)^1/2	12.976

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)