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	hartrees
Energy at 0K	-230.828437
Energy at 298.15K	-230.833041
HF Energy	-230.828437
Nuclear repulsion energy	189.059346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3158	3047	0.00
2	A₁'	1887	1821	0.00
3	A₁'	1532	1479	0.00
4	A₁'	776	749	0.00
5	A₁"	766	739	0.00
6	A₂'	3238	3124	0.00
7	A₂'	1140	1100	0.00
8	A₂'	521	503	0.00
9	A₂"	936	903	157.04
10	A₂"	218	210	7.83
11	E'	3239	3125	9.04
11	E'	3239	3125	9.04
12	E'	3157	3046	8.26
12	E'	3157	3046	8.26
13	E'	1700	1640	3.48
13	E'	1700	1640	3.48
14	E'	1499	1446	9.09
14	E'	1499	1446	9.09
15	E'	1165	1124	8.21
15	E'	1165	1124	8.21
16	E'	778	751	6.53
16	E'	778	751	6.53
17	E'	229	221	0.10
17	E'	229	221	0.10
18	E"	933	900	0.00
18	E"	933	900	0.00
19	E"	785	757	0.00
19	E"	785	757	0.00
20	E"	353	340	0.00
20	E"	353	340	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.840
C2	0.728	-0.420
C3	-0.728	-0.420
C4	0.000	2.168
C5	1.878	-1.084
C6	-1.878	-1.084
H7	-0.926	2.734
H8	0.926	2.734
H9	2.830	-0.565
H10	1.904	-2.169
H11	-1.904	-2.169
H12	-2.830	-0.565

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4556	1.4556	1.3278	2.6888	2.6888	2.1076	2.1076	3.1601	3.5612	3.5612	3.1601
C2	1.4556		1.4556	2.6888	1.3278	2.6888	3.5612	3.1601	2.1076	2.1076	3.1601	3.5612
C3	1.4556	1.4556		2.6888	2.6888	1.3278	3.1601	3.5612	3.5612	3.1601	2.1076	2.1076
C4	1.3278	2.6888	2.6888		3.7555	3.7555	1.0850	1.0850	3.9346	4.7367	4.7367	3.9346
C5	2.6888	1.3278	2.6888	3.7555		3.7555	4.7367	3.9346	1.0850	1.0850	3.9346	4.7367
C6	2.6888	2.6888	1.3278	3.7555	3.7555		3.9346	4.7367	4.7367	3.9346	1.0850	1.0850
H7	2.1076	3.5612	3.1601	1.0850	4.7367	3.9346		1.8520	4.9991	5.6608	4.9991	3.8088
H8	2.1076	3.1601	3.5612	1.0850	3.9346	4.7367	1.8520		3.8088	4.9991	5.6608	4.9991
H9	3.1601	2.1076	3.5612	3.9346	1.0850	4.7367	4.9991	3.8088		1.8520	4.9991	5.6608
H10	3.5612	2.1076	3.1601	4.7367	1.0850	3.9346	5.6608	4.9991	1.8520		3.8088	4.9991
H11	3.5612	3.1601	2.1076	4.7367	3.9346	1.0850	4.9991	5.6608	4.9991	3.8088		1.8520
H12	3.1601	3.5612	2.1076	3.9346	4.7367	1.0850	3.8088	4.9991	5.6608	4.9991	1.8520

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	121.408	C1	C4	H8	121.408
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.408
C2	C5	H10	121.408	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.408
C3	C6	H12	121.408	H7	C4	H8	117.184
H9	C5	H10	117.184	H11	C6	H12	117.184

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3LYP/3-21G

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	0.114
2	C	0.114
3	C	0.114
4	C	-0.510
5	C	-0.510
6	C	-0.510
7	H	0.198
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.198

<r²>	168.530
(<r²>)^1/2	12.982

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)