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	hartrees
Energy at 0K	-232.037887
Energy at 298.15K	-232.042234
HF Energy	-232.037887
Nuclear repulsion energy	189.384638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3088	3043	0.00
2	A₁'	1834	1808	0.00
3	A₁'	1449	1428	0.00
4	A₁'	786	775	0.00
5	A₁"	721	711	0.00
6	A₂'	3174	3128	0.00
7	A₂'	1083	1067	0.00
8	A₂'	497	489	0.00
9	A₂"	858	845	134.21
10	A₂"	203	200	7.65
11	E'	3175	3129	10.74
11	E'	3175	3129	10.74
12	E'	3087	3043	15.91
12	E'	3087	3043	15.90
13	E'	1632	1608	1.04
13	E'	1632	1608	1.04
14	E'	1416	1396	7.55
14	E'	1416	1396	7.54
15	E'	1110	1094	3.21
15	E'	1110	1094	3.21
16	E'	794	782	5.27
16	E'	794	782	5.27
17	E'	217	213	0.00
17	E'	217	213	0.00
18	E"	849	837	0.00
18	E"	849	837	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	-0.415
C3	-0.718	-0.415
C4	0.000	2.167
C5	1.877	-1.084
C6	-1.877	-1.084
H7	-0.931	2.729
H8	0.931	2.729
H9	2.829	-0.559
H10	1.898	-2.171
H11	-1.898	-2.171
H12	-2.829	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4360	1.4360	1.3381	2.6797	2.6797	2.1159	2.1159	3.1510	3.5500	3.5500	3.1510
C2	1.4360		1.4360	2.6797	1.3381	2.6797	3.5500	3.1510	2.1159	2.1159	3.1510	3.5500
C3	1.4360	1.4360		2.6797	2.6797	1.3381	3.1510	3.5500	3.5500	3.1510	2.1159	2.1159
C4	1.3381	2.6797	2.6797		3.7536	3.7536	1.0874	1.0874	3.9285	4.7351	4.7351	3.9285
C5	2.6797	1.3381	2.6797	3.7536		3.7536	4.7351	3.9285	1.0874	1.0874	3.9285	4.7351
C6	2.6797	2.6797	1.3381	3.7536	3.7536		3.9285	4.7351	4.7351	3.9285	1.0874	1.0874
H7	2.1159	3.5500	3.1510	1.0874	4.7351	3.9285		1.8616	4.9946	5.6581	4.9946	3.7965
H8	2.1159	3.1510	3.5500	1.0874	3.9285	4.7351	1.8616		3.7965	4.9946	5.6581	4.9946
H9	3.1510	2.1159	3.5500	3.9285	1.0874	4.7351	4.9946	3.7965		1.8616	4.9946	5.6581
H10	3.5500	2.1159	3.1510	4.7351	1.0874	3.9285	5.6581	4.9946	1.8616		3.7965	4.9946
H11	3.5500	3.1510	2.1159	4.7351	3.9285	1.0874	4.9946	5.6581	4.9946	3.7965		1.8616
H12	3.1510	3.5500	2.1159	3.9285	4.7351	1.0874	3.7965	4.9946	5.6581	4.9946	1.8616

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	121.129	C1	C4	H8	121.129
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.129
C2	C5	H10	121.129	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.129
C3	C6	H12	121.129	H7	C4	H8	117.742
H9	C5	H10	117.742	H11	C6	H12	117.742

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B97D3/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	0.004
2	C	0.004
3	C	0.004
4	C	-0.230
5	C	-0.230
6	C	-0.230
7	H	0.113
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113

<r²>	168.400
(<r²>)^1/2	12.977

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)