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	hartrees
Energy at 0K	-232.039989
Energy at 298.15K	-232.044503
HF Energy	-232.039989
Nuclear repulsion energy	189.207121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3166	3040	0.00
2	A₁'	1899	1823	0.00
3	A₁'	1474	1415	0.00
4	A₁'	807	775	0.00
5	A₁"	740	711	0.00
6	A₂'	3259	3129	0.00
7	A₂'	1098	1054	0.00
8	A₂'	507	487	0.00
9	A₂"	901	865	157.09
10	A₂"	216	208	8.41
11	E'	3259	3129	6.48
11	E'	3259	3129	6.48
12	E'	3166	3040	10.33
12	E'	3166	3040	10.33
13	E'	1693	1626	1.10
13	E'	1693	1626	1.10
14	E'	1440	1383	10.08
14	E'	1440	1383	10.08
15	E'	1128	1083	5.30
15	E'	1128	1083	5.30
16	E'	808	776	6.48
16	E'	808	776	6.48
17	E'	224	215	0.00
17	E'	224	215	0.00
18	E"	897	861	0.00
18	E"	897	861	0.00
19	E"	766	735	0.00
19	E"	766	735	0.00
20	E"	345	331	0.00
20	E"	345	331	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.833
C2	0.721	-0.416
C3	-0.721	-0.416
C4	0.000	2.169
C5	1.878	-1.085
C6	-1.878	-1.085
H7	-0.930	2.730
H8	0.930	2.730
H9	2.829	-0.560
H10	1.900	-2.170
H11	-1.900	-2.170
H12	-2.829	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4420	1.4420	1.3365	2.6840	2.6840	2.1133	2.1133	3.1535	3.5533	3.5533	3.1535
C2	1.4420		1.4420	2.6840	1.3365	2.6840	3.5533	3.1535	2.1133	2.1133	3.1535	3.5533
C3	1.4420	1.4420		2.6840	2.6840	1.3365	3.1535	3.5533	3.5533	3.1535	2.1133	2.1133
C4	1.3365	2.6840	2.6840		3.7569	3.7569	1.0860	1.0860	3.9310	4.7370	4.7370	3.9310
C5	2.6840	1.3365	2.6840	3.7569		3.7569	4.7370	3.9310	1.0860	1.0860	3.9310	4.7370
C6	2.6840	2.6840	1.3365	3.7569	3.7569		3.9310	4.7370	4.7370	3.9310	1.0860	1.0860
H7	2.1133	3.5533	3.1535	1.0860	4.7370	3.9310		1.8596	4.9957	5.6588	4.9957	3.7992
H8	2.1133	3.1535	3.5533	1.0860	3.9310	4.7370	1.8596		3.7992	4.9957	5.6588	4.9957
H9	3.1535	2.1133	3.5533	3.9310	1.0860	4.7370	4.9957	3.7992		1.8596	4.9957	5.6588
H10	3.5533	2.1133	3.1535	4.7370	1.0860	3.9310	5.6588	4.9957	1.8596		3.7992	4.9957
H11	3.5533	3.1535	2.1133	4.7370	3.9310	1.0860	4.9957	5.6588	4.9957	3.7992		1.8596
H12	3.1535	3.5533	2.1133	3.9310	4.7370	1.0860	3.7992	4.9957	5.6588	4.9957	1.8596

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	121.115	C1	C4	H8	121.115
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.115
C2	C5	H10	121.115	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.115
C3	C6	H12	121.115	H7	C4	H8	117.769
H9	C5	H10	117.769	H11	C6	H12	117.769

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3PW91/6-31+G**

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	0.048
2	C	0.048
3	C	0.048
4	C	-0.375
5	C	-0.375
6	C	-0.375
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164

<r²>	168.557
(<r²>)^1/2	12.983

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)