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	hartrees
Energy at 0K	-231.223014
Energy at 298.15K	-231.229791
Nuclear repulsion energy	168.018347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3019	33.72
2	A'	3132	2989	6.04
3	A'	3107	2965	25.97
4	A'	3083	2942	10.14
5	A'	1914	1826	321.71
6	A'	1517	1448	2.00
7	A'	1462	1395	1.74
8	A'	1254	1197	8.41
9	A'	1237	1181	0.44
10	A'	1110	1059	0.48
11	A'	995	950	2.57
12	A'	861	822	1.18
13	A'	746	712	4.78
14	A'	685	653	2.68
15	A'	407	389	0.75
16	A'	65	62	4.01
17	A"	3137	2994	3.42
18	A"	3078	2938	18.88
19	A"	1446	1380	24.52
20	A"	1285	1227	6.26
21	A"	1242	1185	1.21
22	A"	1199	1145	3.10
23	A"	1102	1052	92.66
24	A"	965	921	0.30
25	A"	951	908	0.10
26	A"	635	606	0.00
27	A"	466	445	3.40

Atom	x (Å)	y (Å)	z (Å)
O1	-0.125	1.863	0.000
C2	0.000	0.677	0.000
C3	0.075	-0.382	1.102
C4	0.075	-0.382	-1.102
C5	-0.045	-1.466	0.000
H6	-1.012	-1.968	0.000
H7	0.738	-2.222	0.000
H8	1.038	-0.368	1.618
H9	1.038	-0.368	-1.618
H10	-0.715	-0.329	1.854
H11	-0.715	-0.329	-1.854

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1926	2.5088	2.5088	3.3294	3.9323	4.1753	2.9910	2.9910	2.9310	2.9310
C2	1.1926		1.5300	1.5300	2.1428	2.8318	2.9916	2.1880	2.1880	2.2272	2.2272
C3	2.5088	1.5300		2.2037	1.5499	2.2158	2.2452	1.0934	2.8860	1.0917	3.0600
C4	2.5088	1.5300	2.2037		1.5499	2.2158	2.2452	2.8860	1.0934	3.0600	1.0917
C5	3.3294	2.1428	1.5499	1.5499		1.0898	1.0891	2.2356	2.2356	2.2756	2.2756
H6	3.9323	2.8318	2.2158	2.2158	1.0898		1.7688	3.0633	3.0633	2.4924	2.4924
H7	4.1753	2.9916	2.2452	2.2452	1.0891	1.7688		2.4798	2.4798	3.0222	3.0222
H8	2.9910	2.1880	1.0934	2.8860	2.2356	3.0633	2.4798		3.2369	1.7692	3.8901
H9	2.9910	2.1880	2.8860	1.0934	2.2356	3.0633	2.4798	3.2369		3.8901	1.7692
H10	2.9310	2.2272	1.0917	3.0600	2.2756	2.4924	3.0222	1.7692	3.8901		3.7081
H11	2.9310	2.2272	3.0600	1.0917	2.2756	2.4924	3.0222	3.8901	1.7692	3.7081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.899	O1	C2	C4	133.899
C2	C3	C5	88.170	C2	C3	H8	111.957
C2	C3	H10	115.297	C2	C4	C5	88.170
C2	C4	H9	111.957	C2	C4	H11	115.297
C3	C2	C4	92.137	C3	C5	C4	90.619
C3	C5	H6	112.994	C3	C5	H7	115.484
C4	C5	H6	112.994	C4	C5	H7	115.484
C5	C3	H8	114.403	C5	C3	H10	117.909
C5	C4	H9	114.403	C5	C4	H11	117.909
H6	C5	H7	108.539	H8	C3	H10	108.125
H9	C4	H11	108.125

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: mPW1PW91/6-311G*

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	-0.291
2	C	0.327
3	C	-0.529
4	C	-0.529
5	C	-0.464
6	H	0.239
7	H	0.235
8	H	0.255
9	H	0.255
10	H	0.252
11	H	0.252

	x	y	z	Total
	0.312	-2.803	0.000	2.820
CHELPG
AIM
ESP

<r²>	105.503
(<r²>)^1/2	10.271

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)