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	hartrees
Energy at 0K	-231.869696
Energy at 298.15K	-231.874180
HF Energy	-231.869696
Nuclear repulsion energy	189.082476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3168	3048	0.00
2	A₁'	1917	1845	0.00
3	A₁'	1456	1401	0.00
4	A₁'	810	779	0.00
5	A₁"	739	711	0.00
6	A₂'	3268	3145	0.00
7	A₂'	1090	1049	0.00
8	A₂'	499	480	0.00
9	A₂"	914	879	126.72
10	A₂"	211	203	9.06
11	E'	3269	3145	5.14
11	E'	3269	3145	5.14
12	E'	3168	3048	8.55
12	E'	3168	3048	8.55
13	E'	1704	1640	1.31
13	E'	1704	1640	1.31
14	E'	1425	1372	11.89
14	E'	1425	1372	11.89
15	E'	1122	1079	3.67
15	E'	1122	1079	3.67
16	E'	808	778	7.35
16	E'	808	778	7.36
17	E'	222	214	0.01
17	E'	222	214	0.01
18	E"	909	875	0.00
18	E"	909	875	0.00
19	E"	759	730	0.00
19	E"	759	730	0.00
20	E"	323	311	0.00
20	E"	323	311	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.833
C2	0.721	-0.417
C3	-0.721	-0.417
C4	0.000	2.169
C5	1.879	-1.085
C6	-1.879	-1.085
H7	-0.934	2.732
H8	0.934	2.732
H9	2.833	-0.557
H10	1.899	-2.174
H11	-1.899	-2.174
H12	-2.833	-0.557

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4429	1.4429	1.3363	2.6847	2.6847	2.1159	2.1159	3.1555	3.5569	3.5569	3.1555
C2	1.4429		1.4429	2.6847	1.3363	2.6847	3.5569	3.1555	2.1159	2.1159	3.1555	3.5569
C3	1.4429	1.4429		2.6847	2.6847	1.3363	3.1555	3.5569	3.5569	3.1555	2.1159	2.1159
C4	1.3363	2.6847	2.6847		3.7575	3.7575	1.0899	1.0899	3.9319	4.7408	4.7408	3.9319
C5	2.6847	1.3363	2.6847	3.7575		3.7575	4.7408	3.9319	1.0899	1.0899	3.9319	4.7408
C6	2.6847	2.6847	1.3363	3.7575	3.7575		3.9319	4.7408	4.7408	3.9319	1.0899	1.0899
H7	2.1159	3.5569	3.1555	1.0899	4.7408	3.9319		1.8672	5.0004	5.6653	5.0004	3.7981
H8	2.1159	3.1555	3.5569	1.0899	3.9319	4.7408	1.8672		3.7981	5.0004	5.6653	5.0004
H9	3.1555	2.1159	3.5569	3.9319	1.0899	4.7408	5.0004	3.7981		1.8672	5.0004	5.6653
H10	3.5569	2.1159	3.1555	4.7408	1.0899	3.9319	5.6653	5.0004	1.8672		3.7981	5.0004
H11	3.5569	3.1555	2.1159	4.7408	3.9319	1.0899	5.0004	5.6653	5.0004	3.7981		1.8672
H12	3.1555	3.5569	2.1159	3.9319	4.7408	1.0899	3.7981	5.0004	5.6653	5.0004	1.8672

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	121.068	C1	C4	H8	121.068
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.068
C2	C5	H10	121.068	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.068
C3	C6	H12	121.068	H7	C4	H8	117.864
H9	C5	H10	117.864	H11	C6	H12	117.864

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/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	0.362
2	C	0.362
3	C	0.362
4	C	0.494
5	C	0.494
6	C	0.494
7	H	-0.428
8	H	-0.428
9	H	-0.428
10	H	-0.428
11	H	-0.428
12	H	-0.428

<r²>	168.796
(<r²>)^1/2	12.992

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)