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	hartrees
Energy at 0K	-232.022909
Energy at 298.15K	-232.027422
HF Energy	-232.022909
Nuclear repulsion energy	189.303048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3175	3037	0.00
2	A₁'	1913	1830	0.00
3	A₁'	1494	1429	0.00
4	A₁'	810	775	0.00
5	A₁"	750	718	0.00
6	A₂'	3261	3120	0.00
7	A₂'	1106	1058	0.00
8	A₂'	506	484	0.00
9	A₂"	895	856	139.17
10	A₂"	219	209	4.42
11	E'	3262	3120	8.91
11	E'	3262	3120	8.91
12	E'	3174	3037	12.27
12	E'	3174	3037	12.27
13	E'	1706	1632	3.79
13	E'	1706	1632	3.79
14	E'	1458	1395	8.17
14	E'	1458	1395	8.17
15	E'	1137	1088	4.86
15	E'	1137	1088	4.86
16	E'	812	777	5.13
16	E'	812	777	5.13
17	E'	224	214	0.00
17	E'	224	214	0.00
18	E"	890	852	0.00
18	E"	890	852	0.00
19	E"	771	738	0.00
19	E"	771	738	0.00
20	E"	351	336	0.00
20	E"	351	336	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.721	-0.416
C3	-0.721	-0.416
C4	0.000	2.167
C5	1.877	-1.084
C6	-1.877	-1.084
H7	-0.929	2.731
H8	0.929	2.731
H9	2.830	-0.561
H10	1.901	-2.170
H11	-1.901	-2.170
H12	-2.830	-0.561

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4418	1.4418	1.3347	2.6820	2.6820	2.1138	2.1138	3.1544	3.5536	3.5536	3.1544
C2	1.4418		1.4418	2.6820	1.3347	2.6820	3.5536	3.1544	2.1138	2.1138	3.1544	3.5536
C3	1.4418	1.4418		2.6820	2.6820	1.3347	3.1544	3.5536	3.5536	3.1544	2.1138	2.1138
C4	1.3347	2.6820	2.6820		3.7536	3.7536	1.0866	1.0866	3.9309	4.7354	4.7354	3.9309
C5	2.6820	1.3347	2.6820	3.7536		3.7536	4.7354	3.9309	1.0866	1.0866	3.9309	4.7354
C6	2.6820	2.6820	1.3347	3.7536	3.7536		3.9309	4.7354	4.7354	3.9309	1.0866	1.0866
H7	2.1138	3.5536	3.1544	1.0866	4.7354	3.9309		1.8574	4.9968	5.6595	4.9968	3.8021
H8	2.1138	3.1544	3.5536	1.0866	3.9309	4.7354	1.8574		3.8021	4.9968	5.6595	4.9968
H9	3.1544	2.1138	3.5536	3.9309	1.0866	4.7354	4.9968	3.8021		1.8574	4.9968	5.6595
H10	3.5536	2.1138	3.1544	4.7354	1.0866	3.9309	5.6595	4.9968	1.8574		3.8021	4.9968
H11	3.5536	3.1544	2.1138	4.7354	3.9309	1.0866	4.9968	5.6595	4.9968	3.8021		1.8574
H12	3.1544	3.5536	2.1138	3.9309	4.7354	1.0866	3.8021	4.9968	5.6595	4.9968	1.8574

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	121.279	C1	C4	H8	121.279
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.279
C2	C5	H10	121.279	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.279
C3	C6	H12	121.279	H7	C4	H8	117.442
H9	C5	H10	117.442	H11	C6	H12	117.442

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3PW91/6-31G*

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	0.137
2	C	0.137
3	C	0.137
4	C	-0.499
5	C	-0.499
6	C	-0.499
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181

<r²>	167.845
(<r²>)^1/2	12.955

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)