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	hartrees
Energy at 0K	-228.298914
Energy at 298.15K	-228.305544
Nuclear repulsion energy	163.646116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3108	1.02
2	A'	3452	3081	0.11
3	A'	3364	3002	0.85
4	A'	3336	2977	1.97
5	A'	1920	1714	49.57
6	A'	1660	1482	0.09
7	A'	1625	1450	0.42
8	A'	1376	1228	0.18
9	A'	1308	1167	0.14
10	A'	1148	1024	1.02
11	A'	1050	937	0.14
12	A'	898	801	0.41
13	A'	800	714	4.54
14	A'	704	628	0.00
15	A'	407	363	0.01
16	A'	84	75	1.47
17	A"	3452	3081	0.00
18	A"	3332	2974	1.00
19	A"	1616	1442	4.75
20	A"	1401	1250	2.89
21	A"	1324	1181	0.00
22	A"	1310	1169	0.60
23	A"	1111	991	71.07
24	A"	1059	945	0.00
25	A"	1042	930	3.99
26	A"	747	667	0.00
27	A"	462	413	4.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.941	0.000
C2	-0.000	-0.700	0.000
C3	-0.000	0.405	1.131
C4	-0.000	0.405	-1.131
C5	0.000	1.501	0.000
H6	0.898	2.139	0.000
H7	-0.896	2.140	0.000
H8	-0.898	0.396	1.772
H9	-0.898	0.396	-1.772
H10	0.898	0.395	1.773
H11	0.898	0.395	-1.773

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2415	2.6048	2.6048	3.4418	4.1778	4.1783	3.0675	3.0675	3.0674	3.0674
C2	1.2415		1.5813	1.5813	2.2003	2.9774	2.9776	2.2690	2.2690	2.2691	2.2691
C3	2.6048	1.5813		2.2623	1.5746	2.2564	2.2564	1.1038	3.0393	1.1038	3.0396
C4	2.6048	1.5813	2.2623		1.5746	2.2564	2.2564	3.0393	1.1038	3.0396	1.1038
C5	3.4418	2.2003	1.5746	1.5746		1.1012	1.1012	2.2737	2.2737	2.2737	2.2737
H6	4.1778	2.9774	2.2564	2.2564	1.1012		1.7940	3.0669	3.0669	2.4865	2.4865
H7	4.1783	2.9776	2.2564	2.2564	1.1012	1.7940		2.4865	2.4865	3.0668	3.0668
H8	3.0675	2.2690	1.1038	3.0393	2.2737	3.0669	2.4865		3.5447	1.7964	3.9743
H9	3.0675	2.2690	3.0393	1.1038	2.2737	3.0669	2.4865	3.5447		3.9743	1.7964
H10	3.0674	2.2691	1.1038	3.0396	2.2737	2.4865	3.0668	1.7964	3.9743		3.5455
H11	3.0674	2.2691	3.0396	1.1038	2.2737	2.4865	3.0668	3.9743	1.7964	3.5455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.329	O1	C2	C4	134.329
C2	C3	C5	88.409	C2	C3	H8	114.176
C2	C3	H10	114.182	C2	C4	C5	88.409
C2	C4	H9	114.176	C2	C4	H11	114.182
C3	C2	C4	91.342	C3	C5	C4	91.840
C3	C5	H6	113.800	C3	C5	H7	113.800
C4	C5	H6	113.800	C4	C5	H7	113.800
C5	C3	H8	115.057	C5	C3	H10	115.058
C5	C4	H9	115.057	C5	C4	H11	115.058
H6	C5	H7	109.086	H8	C3	H10	108.933
H9	C4	H11	108.933

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/STO-3G

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	O	-0.174
2	C	0.161
3	C	-0.160
4	C	-0.160
5	C	-0.138
6	H	0.074
7	H	0.074
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.081

<r²>	108.929
(<r²>)^1/2	10.437

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)