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	hartrees
Energy at 0K	-232.006066
Energy at 298.15K	-232.010405
HF Energy	-232.006066
Nuclear repulsion energy	187.728026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3079	3054	0.00
2	A₁'	1819	1804	0.00
3	A₁'	1465	1453	0.00
4	A₁'	778	772	0.00
5	A₁"	723	717	0.00
6	A₂'	3157	3131	0.00
7	A₂'	1077	1068	0.00
8	A₂'	490	487	0.00
9	A₂"	844	837	111.39
10	A₂"	216	214	2.76
11	E'	3157	3132	14.78
11	E'	3157	3132	14.78
12	E'	3079	3054	16.40
12	E'	3079	3054	16.40
13	E'	1623	1610	2.86
13	E'	1623	1610	2.86
14	E'	1425	1413	4.75
14	E'	1425	1413	4.75
15	E'	1106	1097	2.85
15	E'	1106	1097	2.85
16	E'	776	770	4.64
16	E'	776	770	4.64
17	E'	217	215	0.00
17	E'	217	215	0.00
18	E"	839	832	0.00
18	E"	839	832	0.00
19	E"	742	736	0.00
19	E"	742	736	0.00
20	E"	349	346	0.00
20	E"	349	346	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.839
C2	0.727	-0.420
C3	-0.727	-0.420
C4	0.000	2.186
C5	1.893	-1.093
C6	-1.893	-1.093
H7	-0.933	2.758
H8	0.933	2.758
H9	2.855	-0.571
H10	1.922	-2.187
H11	-1.922	-2.187
H12	-2.855	-0.571

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4538	1.4538	1.3468	2.7053	2.7053	2.1334	2.1334	3.1843	3.5849	3.5849	3.1843
C2	1.4538		1.4538	2.7053	1.3468	2.7053	3.5849	3.1843	2.1334	2.1334	3.1843	3.5849
C3	1.4538	1.4538		2.7053	2.7053	1.3468	3.1843	3.5849	3.5849	3.1843	2.1334	2.1334
C4	1.3468	2.7053	2.7053		3.7865	3.7865	1.0940	1.0940	3.9691	4.7767	4.7767	3.9691
C5	2.7053	1.3468	2.7053	3.7865		3.7865	4.7767	3.9691	1.0940	1.0940	3.9691	4.7767
C6	2.7053	2.7053	1.3468	3.7865	3.7865		3.9691	4.7767	4.7767	3.9691	1.0940	1.0940
H7	2.1334	3.5849	3.1843	1.0940	4.7767	3.9691		1.8653	5.0428	5.7097	5.0428	3.8444
H8	2.1334	3.1843	3.5849	1.0940	3.9691	4.7767	1.8653		3.8444	5.0428	5.7097	5.0428
H9	3.1843	2.1334	3.5849	3.9691	1.0940	4.7767	5.0428	3.8444		1.8653	5.0428	5.7097
H10	3.5849	2.1334	3.1843	4.7767	1.0940	3.9691	5.7097	5.0428	1.8653		3.8444	5.0428
H11	3.5849	3.1843	2.1334	4.7767	3.9691	1.0940	5.0428	5.7097	5.0428	3.8444		1.8653
H12	3.1843	3.5849	2.1334	3.9691	4.7767	1.0940	3.8444	5.0428	5.7097	5.0428	1.8653

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	121.515	C1	C4	H8	121.515
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.515
C2	C5	H10	121.515	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.515
C3	C6	H12	121.515	H7	C4	H8	116.971
H9	C5	H10	116.971	H11	C6	H12	116.971

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: BLYP/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	0.151
2	C	0.151
3	C	0.151
4	C	-0.420
5	C	-0.420
6	C	-0.420
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135

<r²>	170.730
(<r²>)^1/2	13.066

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)