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	hartrees
Energy at 0K	-231.397427
Energy at 298.15K	-231.401908
HF Energy	-230.570804
Nuclear repulsion energy	187.411285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3180	3043	0.00
2	A₁'	1930	1847	0.00
3	A₁'	1485	1421	0.00
4	A₁'	796	761	0.00
5	A₁"	744	712	0.00
6	A₂'	3279	3137	0.00
7	A₂'	1104	1056	0.00
8	A₂'	498	477	0.00
9	A₂"	906	866	101.24
10	A₂"	205	196	6.10
11	E'	3280	3138	7.52
11	E'	3280	3138	7.52
12	E'	3180	3042	8.83
12	E'	3180	3042	8.83
13	E'	1722	1647	7.38
13	E'	1722	1647	7.38
14	E'	1452	1389	8.28
14	E'	1452	1389	8.28
15	E'	1135	1086	3.64
15	E'	1135	1086	3.64
16	E'	801	766	7.49
16	E'	801	766	7.49
17	E'	220	210	0.00
17	E'	220	210	0.00
18	E"	898	860	0.00
18	E"	898	860	0.00
19	E"	764	731	0.00
19	E"	764	731	0.00
20	E"	336	322	0.00
20	E"	336	322	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.845
C2	0.732	-0.423
C3	-0.732	-0.423
C4	0.000	2.189
C5	1.895	-1.094
C6	-1.895	-1.094
H7	-0.939	2.752
H8	0.939	2.752
H9	2.853	-0.562
H10	1.913	-2.190
H11	-1.913	-2.190
H12	-2.853	-0.562

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4643	1.4643	1.3433	2.7121	2.7121	2.1253	2.1253	3.1813	3.5878	3.5878	3.1813
C2	1.4643		1.4643	2.7121	1.3433	2.7121	3.5878	3.1813	2.1253	2.1253	3.1813	3.5878
C3	1.4643	1.4643		2.7121	2.7121	1.3433	3.1813	3.5878	3.5878	3.1813	2.1253	2.1253
C4	1.3433	2.7121	2.7121		3.7910	3.7910	1.0953	1.0953	3.9632	4.7781	4.7781	3.9632
C5	2.7121	1.3433	2.7121	3.7910		3.7910	4.7781	3.9632	1.0953	1.0953	3.9632	4.7781
C6	2.7121	2.7121	1.3433	3.7910	3.7910		3.9632	4.7781	4.7781	3.9632	1.0953	1.0953
H7	2.1253	3.5878	3.1813	1.0953	4.7781	3.9632		1.8789	5.0364	5.7058	5.0364	3.8268
H8	2.1253	3.1813	3.5878	1.0953	3.9632	4.7781	1.8789		3.8268	5.0364	5.7058	5.0364
H9	3.1813	2.1253	3.5878	3.9632	1.0953	4.7781	5.0364	3.8268		1.8789	5.0364	5.7058
H10	3.5878	2.1253	3.1813	4.7781	1.0953	3.9632	5.7058	5.0364	1.8789		3.8268	5.0364
H11	3.5878	3.1813	2.1253	4.7781	3.9632	1.0953	5.0364	5.7058	5.0364	3.8268		1.8789
H12	3.1813	3.5878	2.1253	3.9632	4.7781	1.0953	3.8268	5.0364	5.7058	5.0364	1.8789

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	120.938	C1	C4	H8	120.938
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.938
C2	C5	H10	120.938	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.938
C3	C6	H12	120.938	H7	C4	H8	118.125
H9	C5	H10	118.125	H11	C6	H12	118.125

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCD/cc-pVDZ

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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All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)