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	hartrees
Energy at 0K	-232.045482
Energy at 298.15K	-232.049848
HF Energy	-232.045482
Nuclear repulsion energy	189.466494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3086	3039	0.00
2	A₁'	1831	1803	0.00
3	A₁'	1448	1426	0.00
4	A₁'	786	774	0.00
5	A₁"	716	705	0.00
6	A₂'	3171	3122	0.00
7	A₂'	1082	1065	0.00
8	A₂'	495	488	0.00
9	A₂"	864	851	119.68
10	A₂"	206	203	7.84
11	E'	3171	3123	10.54
11	E'	3171	3123	10.54
12	E'	3085	3038	16.20
12	E'	3085	3038	16.20
13	E'	1629	1604	0.75
13	E'	1629	1604	0.74
14	E'	1415	1393	7.31
14	E'	1415	1393	7.30
15	E'	1109	1092	2.09
15	E'	1109	1092	2.09
16	E'	796	783	5.92
16	E'	796	783	5.92
17	E'	216	213	0.01
17	E'	216	213	0.01
18	E"	858	845	0.00
18	E"	858	845	0.00
19	E"	738	727	0.00
19	E"	738	727	0.00
20	E"	323	318	0.00
20	E"	323	318	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.829
C2	0.718	-0.414
C3	-0.718	-0.414
C4	0.000	2.166
C5	1.876	-1.083
C6	-1.876	-1.083
H7	-0.930	2.728
H8	0.930	2.728
H9	2.827	-0.559
H10	1.898	-2.169
H11	-1.898	-2.169
H12	-2.827	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4356	1.4356	1.3376	2.6788	2.6788	2.1145	2.1145	3.1496	3.5481	3.5481	3.1496
C2	1.4356		1.4356	2.6788	1.3376	2.6788	3.5481	3.1496	2.1145	2.1145	3.1496	3.5481
C3	1.4356	1.4356		2.6788	2.6788	1.3376	3.1496	3.5481	3.5481	3.1496	2.1145	2.1145
C4	1.3376	2.6788	2.6788		3.7524	3.7524	1.0862	1.0862	3.9270	4.7327	4.7327	3.9270
C5	2.6788	1.3376	2.6788	3.7524		3.7524	4.7327	3.9270	1.0862	1.0862	3.9270	4.7327
C6	2.6788	2.6788	1.3376	3.7524	3.7524		3.9270	4.7327	4.7327	3.9270	1.0862	1.0862
H7	2.1145	3.5481	3.1496	1.0862	4.7327	3.9270		1.8595	4.9919	5.6548	4.9919	3.7953
H8	2.1145	3.1496	3.5481	1.0862	3.9270	4.7327	1.8595		3.7953	4.9919	5.6548	4.9919
H9	3.1496	2.1145	3.5481	3.9270	1.0862	4.7327	4.9919	3.7953		1.8595	4.9919	5.6548
H10	3.5481	2.1145	3.1496	4.7327	1.0862	3.9270	5.6548	4.9919	1.8595		3.7953	4.9919
H11	3.5481	3.1496	2.1145	4.7327	3.9270	1.0862	4.9919	5.6548	4.9919	3.7953		1.8595
H12	3.1496	3.5481	2.1145	3.9270	4.7327	1.0862	3.7953	4.9919	5.6548	4.9919	1.8595

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	121.131	C1	C4	H8	121.131
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.131
C2	C5	H10	121.131	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.131
C3	C6	H12	121.131	H7	C4	H8	117.738
H9	C5	H10	117.738	H11	C6	H12	117.738

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.428
2	C	0.428
3	C	0.428
4	C	-0.683
5	C	-0.683
6	C	-0.683
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127

<r²>	168.411
(<r²>)^1/2	12.977

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)