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	hartrees
Energy at 0K	-231.484505
Energy at 298.15K	-231.489050
HF Energy	-230.580990
Nuclear repulsion energy	189.537222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3205	3027	0.00
2	A₁'	1906	1801	0.00
3	A₁'	1487	1405	0.00
4	A₁'	795	751	0.00
5	A₁"	766	723	0.00
6	A₂'	3304	3121	0.00
7	A₂'	1109	1047	0.00
8	A₂'	504	476	0.00
9	A₂"	905	855	108.34
10	A₂"	216	204	4.88
11	E'	3305	3121	2.03
11	E'	3305	3121	2.03
12	E'	3204	3027	1.40
12	E'	3204	3027	1.40
13	E'	1685	1592	8.43
13	E'	1685	1592	8.43
14	E'	1456	1375	8.80
14	E'	1456	1375	8.80
15	E'	1137	1074	1.97
15	E'	1137	1074	1.97
16	E'	811	766	3.89
16	E'	811	766	3.89
17	E'	223	210	0.01
17	E'	223	210	0.01
18	E"	900	850	0.00
18	E"	900	850	0.00
19	E"	781	738	0.00
19	E"	781	738	0.00
20	E"	346	327	0.00
20	E"	346	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.721	-0.416
C3	-0.721	-0.416
C4	0.000	2.166
C5	1.875	-1.083
C6	-1.875	-1.083
H7	-0.928	2.723
H8	0.928	2.723
H9	2.822	-0.558
H10	1.894	-2.165
H11	-1.894	-2.165
H12	-2.822	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4412	1.4412	1.3336	2.6803	2.6803	2.1067	2.1067	3.1461	3.5459	3.5459	3.1461
C2	1.4412		1.4412	2.6803	1.3336	2.6803	3.5459	3.1461	2.1067	2.1067	3.1461	3.5459
C3	1.4412	1.4412		2.6803	2.6803	1.3336	3.1461	3.5459	3.5459	3.1461	2.1067	2.1067
C4	1.3336	2.6803	2.6803		3.7510	3.7510	1.0828	1.0828	3.9222	4.7272	4.7272	3.9222
C5	2.6803	1.3336	2.6803	3.7510		3.7510	4.7272	3.9222	1.0828	1.0828	3.9222	4.7272
C6	2.6803	2.6803	1.3336	3.7510	3.7510		3.9222	4.7272	4.7272	3.9222	1.0828	1.0828
H7	2.1067	3.5459	3.1461	1.0828	4.7272	3.9222		1.8563	4.9832	5.6450	4.9832	3.7886
H8	2.1067	3.1461	3.5459	1.0828	3.9222	4.7272	1.8563		3.7886	4.9832	5.6450	4.9832
H9	3.1461	2.1067	3.5459	3.9222	1.0828	4.7272	4.9832	3.7886		1.8563	4.9832	5.6450
H10	3.5459	2.1067	3.1461	4.7272	1.0828	3.9222	5.6450	4.9832	1.8563		3.7886	4.9832
H11	3.5459	3.1461	2.1067	4.7272	3.9222	1.0828	4.9832	5.6450	4.9832	3.7886		1.8563
H12	3.1461	3.5459	2.1067	3.9222	4.7272	1.0828	3.7886	4.9832	5.6450	4.9832	1.8563

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	120.996	C1	C4	H8	120.996
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.996
C2	C5	H10	120.996	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.996
C3	C6	H12	120.996	H7	C4	H8	118.008
H9	C5	H10	118.008	H11	C6	H12	118.008

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)