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	hartrees
Energy at 0K	-232.070844
Energy at 298.15K	-232.075429
HF Energy	-232.070844
Nuclear repulsion energy	187.189916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3160	3037	0.00
2	A₁'	1907	1833	0.00
3	A₁'	1496	1438	0.00
4	A₁'	779	748	0.00
5	A₁"	749	720	0.00
6	A₂'	3264	3137	0.00
7	A₂'	1107	1064	0.00
8	A₂'	513	493	0.00
9	A₂"	982	944	271.83
10	A₂"	225	216	10.52
11	E'	3266	3139	15.47
11	E'	3266	3139	15.47
12	E'	3158	3035	9.09
12	E'	3158	3035	9.09
13	E'	1686	1620	0.89
13	E'	1686	1620	0.89
14	E'	1463	1407	20.99
14	E'	1463	1407	20.99
15	E'	1137	1093	11.88
15	E'	1137	1093	11.88
16	E'	783	753	6.74
16	E'	783	753	6.74
17	E'	227	219	0.14
17	E'	227	219	0.14
18	E"	978	940	0.00
18	E"	978	940	0.00
19	E"	771	741	0.00
19	E"	771	741	0.00
20	E"	358	344	0.00
20	E"	358	344	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.848
C2	0.734	-0.424
C3	-0.734	-0.424
C4	0.000	2.194
C5	1.900	-1.097
C6	-1.900	-1.097
H7	-0.929	2.758
H8	0.929	2.758
H9	2.853	-0.574
H10	1.924	-2.184
H11	-1.924	-2.184
H12	-2.853	-0.574

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4681	1.4681	1.3461	2.7185	2.7185	2.1247	2.1247	3.1882	3.5907	3.5907	3.1882
C2	1.4681		1.4681	2.7185	1.3461	2.7185	3.5907	3.1882	2.1247	2.1247	3.1882	3.5907
C3	1.4681	1.4681		2.7185	2.7185	1.3461	3.1882	3.5907	3.5907	3.1882	2.1247	2.1247
C4	1.3461	2.7185	2.7185		3.7996	3.7996	1.0874	1.0874	3.9755	4.7819	4.7819	3.9755
C5	2.7185	1.3461	2.7185	3.7996		3.7996	4.7819	3.9755	1.0874	1.0874	3.9755	4.7819
C6	2.7185	2.7185	1.3461	3.7996	3.7996		3.9755	4.7819	4.7819	3.9755	1.0874	1.0874
H7	2.1247	3.5907	3.1882	1.0874	4.7819	3.9755		1.8585	5.0415	5.7069	5.0415	3.8484
H8	2.1247	3.1882	3.5907	1.0874	3.9755	4.7819	1.8585		3.8484	5.0415	5.7069	5.0415
H9	3.1882	2.1247	3.5907	3.9755	1.0874	4.7819	5.0415	3.8484		1.8585	5.0415	5.7069
H10	3.5907	2.1247	3.1882	4.7819	1.0874	3.9755	5.7069	5.0415	1.8585		3.8484	5.0415
H11	3.5907	3.1882	2.1247	4.7819	3.9755	1.0874	5.0415	5.7069	5.0415	3.8484		1.8585
H12	3.1882	3.5907	2.1247	3.9755	4.7819	1.0874	3.8484	5.0415	5.7069	5.0415	1.8585

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	121.286	C1	C4	H8	121.286
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.286
C2	C5	H10	121.286	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.286
C3	C6	H12	121.286	H7	C4	H8	117.428
H9	C5	H10	117.428	H11	C6	H12	117.428

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3LYP/LANL2DZ

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	0.136
2	C	0.136
3	C	0.136
4	C	-0.607
5	C	-0.607
6	C	-0.607
7	H	0.236
8	H	0.236
9	H	0.236
10	H	0.236
11	H	0.236
12	H	0.236

<r²>	171.668
(<r²>)^1/2	13.102

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)