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	hartrees
Energy at 0K	-232.016449
Energy at 298.15K	-232.020797
HF Energy	-232.016449
Nuclear repulsion energy	187.294946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3058	3063	0.00
2	A₁'	1819	1822	0.00
3	A₁'	1421	1423	0.00
4	A₁'	775	776	0.00
5	A₁"	714	715	0.00
6	A₂'	3152	3157	0.00
7	A₂'	1064	1066	0.00
8	A₂'	488	488	0.00
9	A₂"	853	854	89.03
10	A₂"	213	214	4.10
11	E'	3152	3157	10.76
11	E'	3152	3157	10.77
12	E'	3057	3062	12.52
12	E'	3057	3062	12.52
13	E'	1614	1617	1.83
13	E'	1614	1617	1.83
14	E'	1388	1390	5.06
14	E'	1388	1390	5.06
15	E'	1090	1092	2.58
15	E'	1090	1092	2.58
16	E'	769	770	4.67
16	E'	769	770	4.67
17	E'	216	216	0.00
17	E'	216	216	0.00
18	E"	848	849	0.00
18	E"	848	849	0.00
19	E"	737	738	0.00
19	E"	737	738	0.00
20	E"	340	340	0.00
20	E"	340	340	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.841
C2	0.728	-0.420
C3	-0.728	-0.420
C4	0.000	2.191
C5	1.897	-1.095
C6	-1.897	-1.095
H7	-0.942	2.758
H8	0.942	2.758
H9	2.859	-0.563
H10	1.917	-2.194
H11	-1.917	-2.194
H12	-2.859	-0.563

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4560	1.4560	1.3500	2.7106	2.7106	2.1359	2.1359	3.1853	3.5901	3.5901	3.1853
C2	1.4560		1.4561	2.7106	1.3500	2.7106	3.5901	3.1853	2.1359	2.1359	3.1853	3.5901
C3	1.4560	1.4561		2.7106	2.7106	1.3500	3.1853	3.5901	3.5901	3.1853	2.1359	2.1359
C4	1.3500	2.7106	2.7106		3.7943	3.7943	1.0993	1.0993	3.9698	4.7860	4.7860	3.9698
C5	2.7106	1.3500	2.7106	3.7943		3.7943	4.7860	3.9698	1.0993	1.0993	3.9698	4.7860
C6	2.7106	2.7106	1.3500	3.7943	3.7943		3.9698	4.7860	4.7860	3.9698	1.0993	1.0993
H7	2.1359	3.5901	3.1853	1.0993	4.7860	3.9698		1.8835	5.0474	5.7184	5.0474	3.8349
H8	2.1359	3.1853	3.5901	1.0993	3.9698	4.7860	1.8835		3.8349	5.0474	5.7184	5.0474
H9	3.1853	2.1359	3.5901	3.9698	1.0993	4.7860	5.0474	3.8349		1.8835	5.0474	5.7184
H10	3.5901	2.1359	3.1853	4.7860	1.0993	3.9698	5.7184	5.0474	1.8835		3.8349	5.0474
H11	3.5901	3.1853	2.1359	4.7860	3.9698	1.0993	5.0474	5.7184	5.0474	3.8349		1.8835
H12	3.1853	3.5901	2.1359	3.9698	4.7860	1.0993	3.8349	5.0474	5.7184	5.0474	1.8835

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	121.057	C1	C4	H8	121.057
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.057
C2	C5	H10	121.057	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.057
C3	C6	H12	121.057	H7	C4	H8	117.886
H9	C5	H10	117.886	H11	C6	H12	117.886

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: BLYP/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	-0.047
2	C	-0.047
3	C	-0.047
4	C	0.033
5	C	0.033
6	C	0.033
7	H	0.007
8	H	0.007
9	H	0.007
10	H	0.007
11	H	0.007
12	H	0.007

<r²>	171.655
(<r²>)^1/2	13.102

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)