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	hartrees
Energy at 0K	-231.215378
Energy at 298.15K	-231.222182
HF Energy	-231.215378
Nuclear repulsion energy	167.881442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3021	30.19
2	A'	3134	2998	2.46
3	A'	3098	2963	21.92
4	A'	3081	2947	10.70
5	A'	1923	1839	327.15
6	A'	1500	1435	1.96
7	A'	1458	1395	1.41
8	A'	1256	1201	8.20
9	A'	1230	1176	0.28
10	A'	1105	1057	0.39
11	A'	990	947	2.35
12	A'	860	822	1.23
13	A'	746	713	4.63
14	A'	685	655	2.53
15	A'	420	402	0.91
16	A'	60	58	3.95
17	A"	3140	3004	3.32
18	A"	3077	2943	15.19
19	A"	1446	1383	24.15
20	A"	1287	1231	6.93
21	A"	1239	1185	1.56
22	A"	1201	1149	4.02
23	A"	1102	1054	90.91
24	A"	966	924	0.28
25	A"	945	904	0.12
26	A"	653	625	0.01
27	A"	469	449	3.90

Atom	x (Å)	y (Å)	z (Å)
O1	-0.092	1.867	0.000
C2	-0.034	0.677	0.000
C3	0.035	-0.381	1.107
C4	0.035	-0.381	-1.107
C5	0.035	-1.473	0.000
H6	0.921	-2.107	0.000
H7	-0.851	-2.108	0.000
H8	-0.827	-0.373	1.778
H9	-0.827	-0.373	-1.778
H10	0.945	-0.314	1.710
H11	0.945	-0.314	-1.710

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1912	2.5084	2.5084	3.3420	4.1009	4.0468	2.9520	2.9520	2.9583	2.9583
C2	1.1912		1.5325	1.5325	2.1509	2.9431	2.9027	2.2114	2.2114	2.2048	2.2048
C3	2.5084	1.5325		2.2139	1.5551	2.2338	2.2351	1.0920	3.0106	1.0930	2.9604
C4	2.5084	1.5325	2.2139		1.5551	2.2338	2.2351	3.0106	1.0920	2.9604	1.0930
C5	3.3420	2.1509	1.5551	1.5551		1.0891	1.0905	2.2611	2.2611	2.2569	2.2569
H6	4.1009	2.9431	2.2338	2.2338	1.0891		1.7715	3.0365	3.0365	2.4779	2.4779
H7	4.0468	2.9027	2.2351	2.2351	1.0905	1.7715		2.4845	2.4845	3.0607	3.0607
H8	2.9520	2.2114	1.0920	3.0106	2.2611	3.0365	2.4845		3.5552	1.7736	3.9117
H9	2.9520	2.2114	3.0106	1.0920	2.2611	3.0365	2.4845	3.5552		3.9117	1.7736
H10	2.9583	2.2048	1.0930	2.9604	2.2569	2.4779	3.0607	1.7736	3.9117		3.4190
H11	2.9583	2.2048	2.9604	1.0930	2.2569	2.4779	3.0607	3.9117	1.7736	3.4190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.747	O1	C2	C4	133.747
C2	C3	C5	88.310	C2	C3	H8	113.772
C2	C3	H10	113.160	C2	C4	C5	88.310
C2	C4	H9	113.772	C2	C4	H11	113.160
C3	C2	C4	92.493	C3	C5	C4	90.769
C3	C5	H6	114.144	C3	C5	H7	114.163
C4	C5	H6	114.144	C4	C5	H7	114.163
C5	C3	H8	116.243	C5	C3	H10	115.816
C5	C4	H9	116.243	C5	C4	H11	115.816
H6	C5	H7	108.735	H8	C3	H10	108.525
H9	C4	H11	108.525

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: wB97X-D/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	-0.279
2	C	0.199
3	C	-0.273
4	C	-0.273
5	C	-0.273
6	H	0.134
7	H	0.140
8	H	0.154
9	H	0.154
10	H	0.158
11	H	0.158

	x	y	z	Total
	0.646	-2.784	0.000	2.858
CHELPG
AIM
ESP

	x	y	z
x	5.352	-0.351	0.000
y	-0.351	7.207	0.000
z	0.000	0.000	6.794

<r²>	105.598
(<r²>)^1/2	10.276

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)