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	hartrees
Energy at 0K	-232.161663
Energy at 298.15K	-232.166094
HF Energy	-232.161663
Nuclear repulsion energy	188.523363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3141	3039	0.00
2	A₁'	1882	1820	0.00
3	A₁'	1475	1427	0.00
4	A₁'	797	771	0.00
5	A₁"	734	710	0.00
6	A₂'	3236	3130	0.00
7	A₂'	1093	1057	0.00
8	A₂'	492	476	0.00
9	A₂"	905	875	121.80
10	A₂"	208	201	8.62
11	E'	3236	3131	10.53
11	E'	3236	3131	10.53
12	E'	3141	3038	17.12
12	E'	3141	3038	17.13
13	E'	1672	1617	1.23
13	E'	1672	1617	1.23
14	E'	1441	1394	7.86
14	E'	1441	1394	7.85
15	E'	1124	1087	2.77
15	E'	1124	1087	2.77
16	E'	801	775	7.37
16	E'	801	775	7.37
17	E'	221	214	0.01
17	E'	221	214	0.01
18	E"	899	870	0.00
18	E"	899	870	0.00
19	E"	748	724	0.00
19	E"	748	724	0.00
20	E"	317	306	0.00
20	E"	317	306	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.835
C2	0.723	-0.418
C3	-0.723	-0.418
C4	0.000	2.177
C5	1.885	-1.088
C6	-1.885	-1.088
H7	-0.933	2.741
H8	0.933	2.741
H9	2.840	-0.563
H10	1.907	-2.178
H11	-1.907	-2.178
H12	-2.840	-0.563

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4465	1.4465	1.3418	2.6935	2.6935	2.1219	2.1219	3.1654	3.5664	3.5664	3.1654
C2	1.4465		1.4465	2.6935	1.3418	2.6935	3.5664	3.1654	2.1219	2.1219	3.1654	3.5664
C3	1.4465	1.4465		2.6935	2.6935	1.3418	3.1654	3.5664	3.5664	3.1654	2.1219	2.1219
C4	1.3418	2.6935	2.6935		3.7706	3.7706	1.0902	1.0902	3.9460	4.7546	4.7546	3.9460
C5	2.6935	1.3418	2.6935	3.7706		3.7706	4.7546	3.9460	1.0902	1.0902	3.9460	4.7546
C6	2.6935	2.6935	1.3418	3.7706	3.7706		3.9460	4.7546	4.7546	3.9460	1.0902	1.0902
H7	2.1219	3.5664	3.1654	1.0902	4.7546	3.9460		1.8659	5.0149	5.6803	5.0149	3.8145
H8	2.1219	3.1654	3.5664	1.0902	3.9460	4.7546	1.8659		3.8145	5.0149	5.6803	5.0149
H9	3.1654	2.1219	3.5664	3.9460	1.0902	4.7546	5.0149	3.8145		1.8659	5.0149	5.6803
H10	3.5664	2.1219	3.1654	4.7546	1.0902	3.9460	5.6803	5.0149	1.8659		3.8145	5.0149
H11	3.5664	3.1654	2.1219	4.7546	3.9460	1.0902	5.0149	5.6803	5.0149	3.8145		1.8659
H12	3.1654	3.5664	2.1219	3.9460	4.7546	1.0902	3.8145	5.0149	5.6803	5.0149	1.8659

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	121.153	C1	C4	H8	121.153
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.153
C2	C5	H10	121.153	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.153
C3	C6	H12	121.153	H7	C4	H8	117.694
H9	C5	H10	117.694	H11	C6	H12	117.694

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: TPSSh/aug-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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Number	Element	Mulliken
1	C	0.400
2	C	0.400
3	C	0.400
4	C	0.445
5	C	0.445
6	C	0.445
7	H	-0.422
8	H	-0.422
9	H	-0.422
10	H	-0.422
11	H	-0.422
12	H	-0.422

<r²>	169.755
(<r²>)^1/2	13.029

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)