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	hartrees
Energy at 0K	-231.819736
Energy at 298.15K	-231.824058
HF Energy	-231.819736
Nuclear repulsion energy	187.731012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3077	3059	0.00
2	A₁'	1857	1847	0.00
3	A₁'	1406	1397	0.00
4	A₁'	788	783	0.00
5	A₁"	714	710	0.00
6	A₂'	3177	3159	0.00
7	A₂'	1053	1047	0.00
8	A₂'	485	482	0.00
9	A₂"	848	843	99.90
10	A₂"	210	209	5.08
11	E'	3178	3159	6.18
11	E'	3178	3159	6.18
12	E'	3077	3059	8.14
12	E'	3077	3059	8.14
13	E'	1638	1629	1.90
13	E'	1638	1629	1.90
14	E'	1376	1368	6.59
14	E'	1376	1368	6.59
15	E'	1084	1078	2.77
15	E'	1084	1078	2.77
16	E'	783	778	3.55
16	E'	783	778	3.55
17	E'	215	214	0.00
17	E'	215	214	0.00
18	E"	842	837	0.00
18	E"	842	837	0.00
19	E"	736	732	0.00
19	E"	736	732	0.00
20	E"	330	328	0.00
20	E"	330	328	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.837
C2	0.725	-0.419
C3	-0.725	-0.419
C4	0.000	2.185
C5	1.892	-1.093
C6	-1.892	-1.093
H7	-0.943	2.751
H8	0.943	2.751
H9	2.854	-0.559
H10	1.911	-2.192
H11	-1.911	-2.192
H12	-2.854	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4504	1.4504	1.3477	2.7029	2.7029	2.1335	2.1335	3.1775	3.5820	3.5820	3.1775
C2	1.4504		1.4504	2.7029	1.3477	2.7029	3.5820	3.1775	2.1335	2.1335	3.1775	3.5820
C3	1.4504	1.4504		2.7029	2.7029	1.3477	3.1775	3.5820	3.5820	3.1775	2.1335	2.1335
C4	1.3477	2.7029	2.7029		3.7847	3.7847	1.0997	1.0997	3.9594	4.7763	4.7763	3.9594
C5	2.7029	1.3477	2.7029	3.7847		3.7847	4.7763	3.9594	1.0997	1.0997	3.9594	4.7763
C6	2.7029	2.7029	1.3477	3.7847	3.7847		3.9594	4.7763	4.7763	3.9594	1.0997	1.0997
H7	2.1335	3.5820	3.1775	1.0997	4.7763	3.9594		1.8855	5.0374	5.7081	5.0374	3.8227
H8	2.1335	3.1775	3.5820	1.0997	3.9594	4.7763	1.8855		3.8227	5.0374	5.7081	5.0374
H9	3.1775	2.1335	3.5820	3.9594	1.0997	4.7763	5.0374	3.8227		1.8855	5.0374	5.7081
H10	3.5820	2.1335	3.1775	4.7763	1.0997	3.9594	5.7081	5.0374	1.8855		3.8227	5.0374
H11	3.5820	3.1775	2.1335	4.7763	3.9594	1.0997	5.0374	5.7081	5.0374	3.8227		1.8855
H12	3.1775	3.5820	2.1335	3.9594	4.7763	1.0997	3.8227	5.0374	5.7081	5.0374	1.8855

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	120.990	C1	C4	H8	120.990
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.990
C2	C5	H10	120.990	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.990
C3	C6	H12	120.990	H7	C4	H8	118.020
H9	C5	H10	118.020	H11	C6	H12	118.020

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: PBEPBEultrafine/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	-0.042
2	C	-0.042
3	C	-0.042
4	C	-0.028
5	C	-0.028
6	C	-0.028
7	H	0.035
8	H	0.035
9	H	0.035
10	H	0.035
11	H	0.035
12	H	0.035

<r²>	170.684
(<r²>)^1/2	13.065

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)