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	hartrees
Energy at 0K	-232.070301
Energy at 298.15K	-232.074866
HF Energy	-232.070301
Nuclear repulsion energy	190.561404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3172	3035	0.00
2	A₁'	1917	1834	0.00
3	A₁'	1478	1414	0.00
4	A₁'	811	776	0.00
5	A₁"	751	719	0.00
6	A₂'	3263	3123	0.00
7	A₂'	1106	1059	0.00
8	A₂'	510	488	0.00
9	A₂"	918	878	142.43
10	A₂"	215	206	8.38
11	E'	3264	3123	5.75
11	E'	3264	3123	5.75
12	E'	3172	3035	8.71
12	E'	3172	3035	8.71
13	E'	1712	1638	2.02
13	E'	1712	1638	2.02
14	E'	1446	1383	11.31
14	E'	1446	1383	11.31
15	E'	1135	1086	5.32
15	E'	1135	1086	5.32
16	E'	813	778	6.88
16	E'	813	778	6.88
17	E'	226	216	0.00
17	E'	226	216	0.00
18	E"	912	873	0.00
18	E"	912	873	0.00
19	E"	774	741	0.00
19	E"	774	741	0.00
20	E"	340	325	0.00
20	E"	340	325	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.827
C2	0.717	-0.414
C3	-0.717	-0.414
C4	0.000	2.152
C5	1.864	-1.076
C6	-1.864	-1.076
H7	-0.925	2.711
H8	0.925	2.711
H9	2.810	-0.554
H10	1.885	-2.157
H11	-1.885	-2.157
H12	-2.810	-0.554

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4331	1.4331	1.3250	2.6643	2.6643	2.0986	2.0986	3.1317	3.5299	3.5299	3.1317
C2	1.4331		1.4331	2.6643	1.3250	2.6643	3.5299	3.1317	2.0986	2.0986	3.1317	3.5299
C3	1.4331	1.4331		2.6643	2.6643	1.3250	3.1317	3.5299	3.5299	3.1317	2.0986	2.0986
C4	1.3250	2.6643	2.6643		3.7280	3.7280	1.0809	1.0809	3.9019	4.7036	4.7036	3.9019
C5	2.6643	1.3250	2.6643	3.7280		3.7280	4.7036	3.9019	1.0809	1.0809	3.9019	4.7036
C6	2.6643	2.6643	1.3250	3.7280	3.7280		3.9019	4.7036	4.7036	3.9019	1.0809	1.0809
H7	2.0986	3.5299	3.1317	1.0809	4.7036	3.9019		1.8506	4.9617	5.6210	4.9617	3.7704
H8	2.0986	3.1317	3.5299	1.0809	3.9019	4.7036	1.8506		3.7704	4.9617	5.6210	4.9617
H9	3.1317	2.0986	3.5299	3.9019	1.0809	4.7036	4.9617	3.7704		1.8506	4.9617	5.6210
H10	3.5299	2.0986	3.1317	4.7036	1.0809	3.9019	5.6210	4.9617	1.8506		3.7704	4.9617
H11	3.5299	3.1317	2.0986	4.7036	3.9019	1.0809	4.9617	5.6210	4.9617	3.7704		1.8506
H12	3.1317	3.5299	2.0986	3.9019	4.7036	1.0809	3.7704	4.9617	5.6210	4.9617	1.8506

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	121.123	C1	C4	H8	121.123
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.123
C2	C5	H10	121.123	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.123
C3	C6	H12	121.123	H7	C4	H8	117.753
H9	C5	H10	117.753	H11	C6	H12	117.753

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B1B95/TZVP

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	-0.007
2	C	-0.007
3	C	-0.007
4	C	-0.243
5	C	-0.243
6	C	-0.243
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125

<r²>	166.321
(<r²>)^1/2	12.897

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)