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	hartrees
Energy at 0K	-231.032910
Energy at 298.15K	-231.039442
HF Energy	-231.032910
Nuclear repulsion energy	166.915309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3037	19.82
2	A'	3039	3002	3.15
3	A'	3021	2984	23.21
4	A'	2993	2957	7.36
5	A'	1804	1782	298.54
6	A'	1444	1426	1.28
7	A'	1386	1369	1.62
8	A'	1186	1171	6.38
9	A'	1180	1166	1.19
10	A'	1052	1039	0.06
11	A'	956	944	2.93
12	A'	819	809	3.52
13	A'	715	706	3.89
14	A'	656	648	1.04
15	A'	385	381	0.56
16	A'	31	31	3.77
17	A"	3045	3008	1.55
18	A"	2989	2953	12.33
19	A"	1368	1352	21.33
20	A"	1223	1208	7.27
21	A"	1185	1170	0.37
22	A"	1135	1121	2.04
23	A"	1045	1032	83.76
24	A"	913	902	0.71
25	A"	908	897	0.08
26	A"	589	582	0.03
27	A"	446	440	1.87

Atom	x (Å)	y (Å)	z (Å)
O1	-0.064	1.880	0.000
C2	-0.021	0.680	0.000
C3	0.024	-0.385	1.111
C4	0.024	-0.385	-1.111
C5	0.024	-1.480	0.000
H6	0.912	-2.120	0.000
H7	-0.867	-2.119	0.000
H8	-0.848	-0.365	1.779
H9	-0.848	-0.365	-1.779
H10	0.932	-0.329	1.728
H11	0.932	-0.329	-1.728

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2012	2.5243	2.5243	3.3619	4.1178	4.0787	2.9702	2.9702	2.9766	2.9766
C2	1.2012		1.5393	1.5393	2.1608	2.9513	2.9237	2.2228	2.2228	2.2163	2.2163
C3	2.5243	1.5393		2.2218	1.5603	2.2437	2.2437	1.0981	3.0183	1.0991	2.9810
C4	2.5243	1.5393	2.2218		1.5603	2.2437	2.2437	3.0183	1.0981	2.9810	1.0991
C5	3.3619	2.1608	1.5603	1.5603		1.0945	1.0959	2.2730	2.2730	2.2661	2.2661
H6	4.1178	2.9513	2.2437	2.2437	1.0945		1.7789	3.0559	3.0559	2.4887	2.4887
H7	4.0787	2.9237	2.2437	2.2437	1.0959	1.7789		2.4976	2.4976	3.0697	3.0697
H8	2.9702	2.2228	1.0981	3.0183	2.2730	3.0559	2.4976		3.5577	1.7803	3.9326
H9	2.9702	2.2228	3.0183	1.0981	2.2730	3.0559	2.4976	3.5577		3.9326	1.7803
H10	2.9766	2.2163	1.0991	2.9810	2.2661	2.4887	3.0697	1.7803	3.9326		3.4561
H11	2.9766	2.2163	2.9810	1.0991	2.2661	2.4887	3.0697	3.9326	1.7803	3.4561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.805	O1	C2	C4	133.805
C2	C3	C5	88.388	C2	C3	H8	113.821
C2	C3	H10	113.228	C2	C4	C5	88.388
C2	C4	H9	113.821	C2	C4	H11	113.228
C3	C2	C4	92.388	C3	C5	C4	90.788
C3	C5	H6	114.230	C3	C5	H7	114.143
C4	C5	H6	114.230	C4	C5	H7	114.143
C5	C3	H8	116.441	C5	C3	H10	115.796
C5	C4	H9	116.441	C5	C4	H11	115.796
H6	C5	H7	108.615	H8	C3	H10	108.238
H9	C4	H11	108.238

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: PBEPBE/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	-0.222
2	C	0.055
3	C	-0.065
4	C	-0.065
5	C	-0.152
6	H	0.073
7	H	0.075
8	H	0.074
9	H	0.074
10	H	0.075
11	H	0.075

	x	y	z	Total
	0.441	-2.828	0.000	2.862
CHELPG
AIM
ESP

	x	y	z
x	5.952	-0.291	0.000
y	-0.291	8.345	0.000
z	0.000	0.000	7.858

<r²>	106.940
(<r²>)^1/2	10.341

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)