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	hartrees
Energy at 0K	-226.928969
Energy at 298.15K	-226.936021
Nuclear repulsion energy	166.708218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3065	0.64
2	A'	3733	3048	0.01
3	A'	3629	2963	0.29
4	A'	3608	2946	0.65
5	A'	2198	1795	48.10
6	A'	1819	1485	0.04
7	A'	1781	1454	0.10
8	A'	1558	1272	2.14
9	A'	1443	1178	0.07
10	A'	1288	1051	0.72
11	A'	1165	951	0.17
12	A'	1021	834	0.09
13	A'	873	713	2.34
14	A'	790	645	0.53
15	A'	465	380	0.84
16	A'	99	81	1.87
17	A"	3733	3048	0.00
18	A"	3607	2945	1.36
19	A"	1778	1452	2.72
20	A"	1575	1286	8.16
21	A"	1492	1218	1.30
22	A"	1455	1188	0.00
23	A"	1298	1060	54.67
24	A"	1179	963	0.00
25	A"	1162	949	0.38
26	A"	846	691	0.00
27	A"	525	428	13.07

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.895	0.000
C2	0.000	0.686	0.000
C3	-0.000	-0.390	1.113
C4	-0.000	-0.390	-1.113
C5	-0.000	-1.476	0.000
H6	-0.884	-2.108	0.000
H7	0.884	-2.108	0.000
H8	0.885	-0.380	1.746
H9	0.885	-0.380	-1.746
H10	-0.885	-0.380	1.746
H11	-0.885	-0.380	-1.746

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2090	2.5424	2.5424	3.3718	4.1000	4.0997	3.0014	3.0014	3.0014	3.0014
C2	1.2090		1.5488	1.5488	2.1627	2.9310	2.9307	2.2289	2.2289	2.2289	2.2289
C3	2.5424	1.5488		2.2269	1.5555	2.2298	2.2297	1.0877	2.9932	1.0877	2.9929
C4	2.5424	1.5488	2.2269		1.5555	2.2298	2.2297	2.9932	1.0877	2.9929	1.0877
C5	3.3718	2.1627	1.5555	1.5555		1.0862	1.0862	2.2435	2.2435	2.2433	2.2433
H6	4.1000	2.9310	2.2298	2.2298	1.0862		1.7671	3.0269	3.0269	2.4564	2.4564
H7	4.0997	2.9307	2.2297	2.2297	1.0862	1.7671		2.4564	2.4564	3.0268	3.0268
H8	3.0014	2.2289	1.0877	2.9932	2.2435	3.0269	2.4564		3.4918	1.7701	3.9145
H9	3.0014	2.2289	2.9932	1.0877	2.2435	3.0269	2.4564	3.4918		3.9145	1.7701
H10	3.0014	2.2289	1.0877	2.9929	2.2433	2.4564	3.0268	1.7701	3.9145		3.4911
H11	3.0014	2.2289	2.9929	1.0877	2.2433	2.4564	3.0268	3.9145	1.7701	3.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.035	O1	C2	C4	134.035
C2	C3	C5	88.325	C2	C3	H8	114.295
C2	C3	H10	114.289	C2	C4	C5	88.325
C2	C4	H9	114.295	C2	C4	H11	114.289
C3	C2	C4	91.930	C3	C5	C4	91.421
C3	C5	H6	113.967	C3	C5	H7	113.960
C4	C5	H6	113.967	C4	C5	H7	113.960
C5	C3	H8	115.007	C5	C3	H10	114.995
C5	C4	H9	115.007	C5	C4	H11	114.995
H6	C5	H7	108.866	H8	C3	H10	108.908
H9	C4	H11	108.908

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/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	-0.223
2	C	0.211
3	C	-0.136
4	C	-0.136
5	C	-0.106
6	H	0.060
7	H	0.060
8	H	0.068
9	H	0.068
10	H	0.068
11	H	0.068

<r²>	105.917
(<r²>)^1/2	10.292

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)