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	hartrees
Energy at 0K	-231.324284
Energy at 298.15K	-231.330904
HF Energy	-231.324284
Nuclear repulsion energy	167.562978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3014	25.54
2	A'	3097	2981	3.35
3	A'	3082	2967	24.31
4	A'	3058	2943	8.39
5	A'	1862	1792	323.87
6	A'	1500	1444	1.01
7	A'	1444	1390	0.82
8	A'	1239	1192	4.54
9	A'	1223	1177	0.04
10	A'	1099	1058	0.15
11	A'	966	930	2.48
12	A'	835	803	3.79
13	A'	741	713	3.18
14	A'	673	648	0.73
15	A'	402	387	1.44
16	A'	11	11	4.08
17	A"	3104	2988	0.13
18	A"	3054	2939	15.50
19	A"	1429	1375	20.12
20	A"	1274	1226	6.25
21	A"	1226	1180	0.03
22	A"	1189	1145	1.59
23	A"	1081	1040	85.06
24	A"	947	911	0.01
25	A"	919	885	0.32
26	A"	624	600	0.00
27	A"	459	442	3.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.089	1.870	0.000
C2	-0.032	0.678	0.000
C3	0.034	-0.381	1.108
C4	0.034	-0.381	-1.108
C5	0.034	-1.477	0.000
H6	0.917	-2.110	0.000
H7	-0.849	-2.112	0.000
H8	-0.826	-0.371	1.778
H9	-0.826	-0.371	-1.778
H10	0.940	-0.315	1.713
H11	0.940	-0.315	-1.713

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1933	2.5124	2.5124	3.3492	4.1057	4.0543	2.9544	2.9544	2.9613	2.9613
C2	1.1933		1.5347	1.5347	2.1561	2.9456	2.9077	2.2120	2.2120	2.2058	2.2058
C3	2.5124	1.5347		2.2166	1.5584	2.2355	2.2372	1.0900	3.0116	1.0910	2.9636
C4	2.5124	1.5347	2.2166		1.5584	2.2355	2.2372	3.0116	1.0900	2.9636	1.0910
C5	3.3492	2.1561	1.5584	1.5584		1.0866	1.0880	2.2633	2.2633	2.2589	2.2589
H6	4.1057	2.9456	2.2355	2.2355	1.0866		1.7660	3.0368	3.0368	2.4809	2.4809
H7	4.0543	2.9077	2.2372	2.2372	1.0880	1.7660		2.4883	2.4883	3.0598	3.0598
H8	2.9544	2.2120	1.0900	3.0116	2.2633	3.0368	2.4883		3.5556	1.7683	3.9122
H9	2.9544	2.2120	3.0116	1.0900	2.2633	3.0368	2.4883	3.5556		3.9122	1.7683
H10	2.9613	2.2058	1.0910	2.9636	2.2589	2.4809	3.0598	1.7683	3.9122		3.4251
H11	2.9613	2.2058	2.9636	1.0910	2.2589	2.4809	3.0598	3.9122	1.7683	3.4251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.760	O1	C2	C4	133.760
C2	C3	C5	88.380	C2	C3	H8	113.789
C2	C3	H10	113.210	C2	C4	C5	88.380
C2	C4	H9	113.789	C2	C4	H11	113.210
C3	C2	C4	92.468	C3	C5	C4	90.663
C3	C5	H6	114.194	C3	C5	H7	114.244
C4	C5	H6	114.194	C4	C5	H7	114.244
C5	C3	H8	116.302	C5	C3	H10	115.865
C5	C4	H9	116.302	C5	C4	H11	115.865
H6	C5	H7	108.600	H8	C3	H10	108.338
H9	C4	H11	108.338

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/Def2TZVPP

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	-0.254
2	C	0.118
3	C	-0.102
4	C	-0.102
5	C	-0.172
6	H	0.084
7	H	0.084
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086

	x	y	z	Total
	0.125	-2.974	0.000	2.977
CHELPG
AIM
ESP

	x	y	z
x	5.743	-0.076	0.000
y	-0.076	8.068	0.000
z	0.000	0.000	7.498

<r²>	106.413
(<r²>)^1/2	10.316

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)