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	hartrees
Energy at 0K	-230.954264
Energy at 298.15K	-230.960816
Nuclear repulsion energy	166.195546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3061	19.21
2	A'	3041	3023	3.94
3	A'	3019	3002	22.03
4	A'	2989	2971	7.95
5	A'	1826	1815	264.83
6	A'	1418	1410	1.18
7	A'	1358	1350	1.96
8	A'	1180	1173	4.25
9	A'	1169	1162	0.50
10	A'	1040	1034	0.12
11	A'	964	959	2.08
12	A'	823	819	2.17
13	A'	710	706	5.33
14	A'	658	654	1.59
15	A'	385	383	0.19
16	A'	45	45	3.38
17	A"	3047	3029	1.73
18	A"	2984	2967	12.56
19	A"	1340	1332	18.53
20	A"	1218	1211	13.81
21	A"	1174	1168	0.95
22	A"	1126	1119	4.53
23	A"	1043	1037	83.53
24	A"	922	917	1.18
25	A"	905	900	0.01
26	A"	579	575	0.00
27	A"	444	441	1.56

Atom	x (Å)	y (Å)	z (Å)
O1	-0.292	1.868	0.000
C2	-0.064	0.678	0.000
C3	0.103	-0.381	1.111
C4	0.103	-0.381	-1.111
C5	0.103	-1.476	0.000
H6	-0.816	-2.093	0.000
H7	0.979	-2.150	0.000
H8	1.065	-0.268	1.652
H9	1.065	-0.268	-1.652
H10	-0.711	-0.405	1.864
H11	-0.711	-0.405	-1.864

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2112	2.5388	2.5388	3.3673	3.9955	4.2142	3.0218	3.0218	2.9691	2.9691
C2	1.2112		1.5436	1.5436	2.1609	2.8715	3.0146	2.2134	2.2134	2.2509	2.2509
C3	2.5388	1.5436		2.2215	1.5601	2.2382	2.2656	1.1104	2.9278	1.1090	3.0842
C4	2.5388	1.5436	2.2215		1.5601	2.2382	2.2656	2.9278	1.1104	3.0842	1.1090
C5	3.3673	2.1609	1.5601	1.5601		1.1064	1.1057	2.2620	2.2620	2.2990	2.2990
H6	3.9955	2.8715	2.2382	2.2382	1.1064		1.7960	3.0985	3.0985	2.5174	2.5174
H7	4.2142	3.0146	2.2656	2.2656	1.1057	1.7960		2.5059	2.5059	3.0623	3.0623
H8	3.0218	2.2134	1.1104	2.9278	2.2620	3.0985	2.5059		3.3038	1.7941	3.9417
H9	3.0218	2.2134	2.9278	1.1104	2.2620	3.0985	2.5059	3.3038		3.9417	1.7941
H10	2.9691	2.2509	1.1090	3.0842	2.2990	2.5174	3.0623	1.7941	3.9417		3.7285
H11	2.9691	2.2509	3.0842	1.1090	2.2990	2.5174	3.0623	3.9417	1.7941	3.7285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.953	O1	C2	C4	133.953
C2	C3	C5	88.248	C2	C3	H8	111.989
C2	C3	H10	115.126	C2	C4	C5	88.248
C2	C4	H9	111.989	C2	C4	H11	115.126
C3	C2	C4	92.035	C3	C5	C4	90.790
C3	C5	H6	113.045	C3	C5	H7	115.339
C4	C5	H6	113.045	C4	C5	H7	115.339
C5	C3	H8	114.739	C5	C3	H10	117.944
C5	C4	H9	114.739	C5	C4	H11	117.944
H6	C5	H7	108.570	H8	C3	H10	107.881
H9	C4	H11	107.881

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.154
2	C	0.008
3	C	-0.035
4	C	-0.035
5	C	-0.062
6	H	0.037
7	H	0.029
8	H	0.056
9	H	0.056
10	H	0.050
11	H	0.050

	x	y	z	Total
	0.491	-2.454	0.000	2.502
CHELPG
AIM
ESP

	x	y	z
x	5.442	-0.309	0.000
y	-0.309	7.338	0.000
z	0.000	0.000	7.054

<r²>	107.318
(<r²>)^1/2	10.359

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)