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	hartrees
Energy at 0K	-155.754881
Energy at 298.15K	-155.761017
HF Energy	-155.754881
Nuclear repulsion energy	112.606189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3093	30.20
2	A₁	2986	2937	46.64
3	A₁	1610	1583	0.80
4	A₁	1466	1441	0.02
5	A₁	1188	1169	1.60
6	A₁	1119	1100	0.00
7	A₁	991	975	0.10
8	A₁	892	877	1.20
9	A₂	3021	2971	0.00
10	A₂	1142	1123	0.00
11	A₂	1013	996	0.00
12	A₂	897	883	0.00
13	A₂	312	307	0.00
14	B₁	3035	2985	54.37
15	B₁	1075	1058	3.12
16	B₁	854	840	11.21
17	B₁	628	618	44.24
18	B₂	3114	3062	21.07
19	B₂	2981	2932	44.31
20	B₂	1446	1422	0.09
21	B₂	1297	1276	11.46
22	B₂	1198	1179	3.93
23	B₂	896	881	12.60
24	B₂	834	820	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.675	0.815
C2	0.000	-0.675	0.815
C3	0.000	0.787	-0.699
C4	0.000	-0.787	-0.699
H5	0.000	1.433	1.607
H6	0.000	-1.433	1.607
H7	0.896	1.250	-1.151
H8	-0.896	-1.250	-1.151
H9	-0.896	1.250	-1.151
H10	0.896	-1.250	-1.151

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3505	1.5189	2.1051	1.0957	2.2520	2.2364	2.8945	2.2364	2.8945
C2	1.3505		2.1051	1.5189	2.2520	1.0957	2.8945	2.2364	2.8945	2.2364
C3	1.5189	2.1051		1.5731	2.3951	3.2009	1.1054	2.2705	1.1054	2.2705
C4	2.1051	1.5189	1.5731		3.2009	2.3951	2.2705	1.1054	2.2705	1.1054
H5	1.0957	2.2520	2.3951	3.2009		2.8664	2.9056	3.9509	2.9056	3.9509
H6	2.2520	1.0957	3.2009	2.3951	2.8664		3.9509	2.9056	3.9509	2.9056
H7	2.2364	2.8945	1.1054	2.2705	2.9056	3.9509		3.0761	1.7920	2.5003
H8	2.8945	2.2364	2.2705	1.1054	3.9509	2.9056	3.0761		2.5003	1.7920
H9	2.2364	2.8945	1.1054	2.2705	2.9056	3.9509	1.7920	2.5003		3.0761
H10	2.8945	2.2364	2.2705	1.1054	3.9509	2.9056	2.5003	1.7920	3.0761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.202	C1	C2	H6	133.769
C1	C3	C4	85.798	C1	C3	H7	116.003
C1	C3	H9	116.003	C2	C1	C3	94.202
C2	C1	H5	133.769	C2	C4	C3	85.798
C2	C4	H8	116.003	C2	C4	H10	116.003
C3	C1	H5	132.029	C3	C4	H8	114.795
C3	C4	H10	114.795	C4	C2	H6	132.029
C4	C3	H7	114.795	C4	C3	H9	114.795
H7	C3	H9	108.302	H8	C4	H10	108.302

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: PBEPBEultrafine/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	-0.106
2	C	-0.106
3	C	-0.337
4	C	-0.337
5	H	0.127
6	H	0.127
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158

	x	y	z
x	4.154	0.000	0.000
y	0.000	7.011	-0.004
z	0.000	-0.004	6.315

<r²>	66.105
(<r²>)^1/2	8.130

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)