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	hartrees
Energy at 0K	-231.315638
Energy at 298.15K	-231.322276
HF Energy	-231.315638
Nuclear repulsion energy	167.536865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2977	24.94
2	A₁	3055	2953	8.32
3	A₁	1866	1804	309.38
4	A₁	1500	1450	1.04
5	A₁	1444	1396	0.80
6	A₁	1238	1197	4.41
7	A₁	965	933	2.47
8	A₁	833	806	3.57
9	A₁	673	651	0.69
10	A₂	3099	2996	0.00
11	A₂	1225	1184	0.00
12	A₂	947	916	0.00
13	A₂	623	603	0.00
14	B₁	3128	3024	26.59
15	B₁	3093	2990	3.89
16	B₁	1222	1181	0.00
17	B₁	1098	1061	0.13
18	B₁	742	717	3.18
19	B₁	403	390	1.35
20	B₁	14	13	3.97
21	B₂	3050	2949	16.55
22	B₂	1429	1381	19.58
23	B₂	1272	1230	6.94
24	B₂	1189	1149	1.70
25	B₂	1079	1043	87.87
26	B₂	918	887	0.32
27	B₂	458	443	3.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.873
C2	0.000	0.000	0.679
C3	0.000	1.109	-0.382
C4	0.000	-1.109	-0.382
C5	0.000	0.000	-1.478
H6	0.883	0.000	-2.112
H7	-0.883	0.000	-2.112
H8	-0.884	1.746	-0.346
H9	-0.884	-1.746	-0.346
H10	0.884	1.746	-0.346
H11	0.884	-1.746	-0.346

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1935	2.5130	2.5130	3.3505	4.0816	4.0816	2.9587	2.9587	2.9587	2.9587
C2	1.1935		1.5351	1.5351	2.1571	2.9278	2.9278	2.2095	2.2095	2.2095	2.2095
C3	2.5130	1.5351		2.2173	1.5585	2.2362	2.2362	1.0904	2.9887	1.0904	2.9887
C4	2.5130	1.5351	2.2173		1.5585	2.2362	2.2362	2.9887	1.0904	2.9887	1.0904
C5	3.3505	2.1571	1.5585	1.5585		1.0871	1.0871	2.2607	2.2607	2.2607	2.2607
H6	4.0816	2.9278	2.2362	2.2362	1.0871		1.7657	3.0478	3.0478	2.4835	2.4835
H7	4.0816	2.9278	2.2362	2.2362	1.0871	1.7657		2.4835	2.4835	3.0478	3.0478
H8	2.9587	2.2095	1.0904	2.9887	2.2607	3.0478	2.4835		3.4923	1.7678	3.9142
H9	2.9587	2.2095	2.9887	1.0904	2.2607	3.0478	2.4835	3.4923		3.9142	1.7678
H10	2.9587	2.2095	1.0904	2.9887	2.2607	2.4835	3.0478	1.7678	3.9142		3.4923
H11	2.9587	2.2095	2.9887	1.0904	2.2607	2.4835	3.0478	3.9142	1.7678	3.4923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.762	O1	C2	C4	133.762
C2	C3	C5	88.415	C2	C3	H8	113.529
C2	C3	H10	113.529	C2	C4	C5	88.415
C2	C4	H9	113.529	C2	C4	H11	113.529
C3	C2	C4	92.477	C3	C5	C4	90.694
C3	C5	H6	114.214	C3	C5	H7	114.214
C4	C5	H6	114.214	C4	C5	H7	114.214
C5	C3	H8	116.059	C5	C3	H10	116.059
C5	C4	H9	116.059	C5	C4	H11	116.059
H6	C5	H7	108.596	H8	C3	H10	108.312
H9	C4	H11	108.312

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.251
2	C	0.215
3	C	-0.214
4	C	-0.214
5	C	-0.167
6	H	0.100
7	H	0.100
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108

	x	y	z
x	5.639	0.000	0.000
y	0.000	7.345	-0.004
z	0.000	-0.004	7.833

<r²>	106.378
(<r²>)^1/2	10.314

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)