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	hartrees
Energy at 0K	-231.666413
Energy at 298.15K	-231.670829
HF Energy	-230.632731
Nuclear repulsion energy	188.744380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3147	2985
2	A₁'	1859	1764
3	A₁'	779	739
4	A₁"	733	696
5	A_1;	1481	1405
6	A₂'	3238	3072
7	A₂'	1098	1042
8	A₂'	494	469
9	A₂"	888	843
10	A₂"	203	193
11	E'	3239	3072
11	E'	3239	3072
12	E'	3148	2986
12	E'	3148	2986
13	E'	1660	1575
13	E'	1660	1574
14	E'	1444	1370
14	E'	1444	1370
15	E'	1127	1069
15	E'	1126	1068
16	E'	789	748
16	E'	788	748
17	E'	219	207
17	E'	218	207
18	E"	882	837
18	E"	881	836
19	E"	751	712
19	E"	750	712
20	E"	330	313
20	E"	326	310

Atom	x (Å)	y (Å)
C1	0.000	0.837
C2	0.725	-0.419
C3	-0.725	-0.419
C4	0.000	2.176
C5	1.884	-1.088
C6	-1.884	-1.088
H7	-0.929	2.732
H8	0.929	2.732
H9	2.830	-0.561
H10	1.901	-2.171
H11	-1.901	-2.171
H12	-2.830	-0.561

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4504	1.4504	1.3386	2.6941	2.6941	2.1099	2.1099	3.1569	3.5584	3.5584	3.1569
C2	1.4504		1.4504	2.6941	1.3386	2.6941	3.5584	3.1569	2.1099	2.1099	3.1569	3.5584
C3	1.4504	1.4504		2.6941	2.6941	1.3386	3.1569	3.5584	3.5584	3.1569	2.1099	2.1099
C4	1.3386	2.6941	2.6941		3.7689	3.7689	1.0829	1.0829	3.9371	4.7442	4.7442	3.9371
C5	2.6941	1.3386	2.6941	3.7689		3.7689	4.7442	3.9371	1.0829	1.0829	3.9371	4.7442
C6	2.6941	2.6941	1.3386	3.7689	3.7689		3.9371	4.7442	4.7442	3.9371	1.0829	1.0829
H7	2.1099	3.5584	3.1569	1.0829	4.7442	3.9371		1.8590	4.9976	5.6607	4.9976	3.8017
H8	2.1099	3.1569	3.5584	1.0829	3.9371	4.7442	1.8590		3.8017	4.9976	5.6607	4.9976
H9	3.1569	2.1099	3.5584	3.9371	1.0829	4.7442	4.9976	3.8017		1.8590	4.9976	5.6607
H10	3.5584	2.1099	3.1569	4.7442	1.0829	3.9371	5.6607	4.9976	1.8590		3.8018	4.9976
H11	3.5584	3.1569	2.1099	4.7442	3.9371	1.0829	4.9976	5.6607	4.9976	3.8018		1.8590
H12	3.1569	3.5584	2.1099	3.9371	4.7442	1.0829	3.8017	4.9976	5.6607	4.9976	1.8590

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	120.870	C1	C4	H8	120.870
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.870
C2	C5	H10	120.870	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.870
C3	C6	H12	120.870	H7	C4	H8	118.260
H9	C5	H10	118.260	H11	C6	H12	118.260

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: QCISD(T)/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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All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)