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	hartrees
Energy at 0K	-229.991326
Energy at 298.15K	-229.997953
Nuclear repulsion energy	168.253355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3044	8.47
2	A'	3061	3012	0.69
3	A'	3032	2983	15.97
4	A'	3004	2955	5.77
5	A'	1894	1863	259.20
6	A'	1421	1399	2.15
7	A'	1361	1340	3.28
8	A'	1182	1163	7.08
9	A'	1173	1154	4.62
10	A'	1048	1032	0.46
11	A'	992	976	2.91
12	A'	848	834	1.07
13	A'	716	704	3.81
14	A'	666	656	4.30
15	A'	386	380	0.12
16	A'	72	71	3.49
17	A"	3066	3017	2.23
18	A"	2999	2951	2.94
19	A"	1340	1319	24.07
20	A"	1220	1201	14.43
21	A"	1178	1159	1.20
22	A"	1120	1102	3.87
23	A"	1067	1050	81.01
24	A"	945	929	0.79
25	A"	899	885	0.04
26	A"	574	564	0.00
27	A"	454	446	1.80

Atom	x (Å)	y (Å)	z (Å)
O1	-0.435	1.812	0.000
C2	-0.099	0.664	0.000
C3	0.153	-0.364	1.095
C4	0.153	-0.364	-1.095
C5	0.153	-1.448	0.000
H6	-0.770	-2.046	0.000
H7	1.011	-2.135	0.000
H8	1.139	-0.207	1.567
H9	1.139	-0.207	-1.567
H10	-0.600	-0.415	1.897
H11	-0.600	-0.415	-1.897

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1966	2.5058	2.5058	3.3131	3.8728	4.2038	3.0015	3.0015	2.9299	2.9299
C2	1.1966		1.5223	1.5223	2.1270	2.7917	3.0109	2.1784	2.1784	2.2387	2.2387
C3	2.5058	1.5223		2.1891	1.5409	2.2093	2.2520	1.1041	2.8423	1.1015	3.0850
C4	2.5058	1.5223	2.1891		1.5409	2.2093	2.2520	2.8423	1.1041	3.0850	1.1015
C5	3.3131	2.1270	1.5409	1.5409		1.0999	1.0987	2.2287	2.2287	2.2874	2.2874
H6	3.8728	2.7917	2.2093	2.2093	1.0999		1.7828	3.0792	3.0792	2.5074	2.5074
H7	4.2038	3.0109	2.2520	2.2520	1.0987	1.7828		2.4879	2.4879	3.0250	3.0250
H8	3.0015	2.1784	1.1041	2.8423	2.2287	3.0792	2.4879		3.1335	1.7821	3.8810
H9	3.0015	2.1784	2.8423	1.1041	2.2287	3.0792	2.4879	3.1335		3.8810	1.7821
H10	2.9299	2.2387	1.1015	3.0850	2.2874	2.5074	3.0250	1.7821	3.8810		3.7933
H11	2.9299	2.2387	3.0850	1.1015	2.2874	2.5074	3.0250	3.8810	1.7821	3.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.974	O1	C2	C4	133.974
C2	C3	C5	87.953	C2	C3	H8	111.077
C2	C3	H10	116.202	C2	C4	C5	87.953
C2	C4	H9	111.077	C2	C4	H11	116.202
C3	C2	C4	91.945	C3	C5	C4	90.528
C3	C5	H6	112.500	C3	C5	H7	116.106
C4	C5	H6	112.500	C4	C5	H7	116.106
C5	C3	H8	113.819	C5	C3	H10	118.977
C5	C4	H9	113.819	C5	C4	H11	118.977
H6	C5	H7	108.368	H8	C3	H10	107.799
H9	C4	H11	107.799

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.237
2	C	0.365
3	C	-0.403
4	C	-0.403
5	C	-0.285
6	H	0.150
7	H	0.143
8	H	0.169
9	H	0.169
10	H	0.165
11	H	0.165

	x	y	z	Total
	0.794	-2.598	0.000	2.717
CHELPG
AIM
ESP

	x	y	z
x	5.492	-0.425	0.000
y	-0.425	7.105	0.000
z	0.000	0.000	6.850

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)