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	hartrees
Energy at 0K	-231.154990
Energy at 298.15K	-231.161780
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3047	22.85
2	A'	3152	3019	3.26
3	A'	3117	2986	23.85
4	A'	3092	2962	7.54
5	A'	1893	1813	339.46
6	A'	1482	1420	0.89
7	A'	1428	1368	2.37
8	A'	1228	1176	4.61
9	A'	1213	1162	2.07
10	A'	1083	1038	0.10
11	A'	998	956	1.83
12	A'	866	829	1.93
13	A'	735	704	2.72
14	A'	681	653	3.50
15	A'	396	379	0.79
16	A'	85	81	3.97
17	A"	3157	3024	5.15
18	A"	3088	2958	11.11
19	A"	1409	1350	21.41
20	A"	1263	1210	11.64
21	A"	1222	1171	2.30
22	A"	1169	1119	5.81
23	A"	1103	1057	61.08
24	A"	951	911	0.13
25	A"	935	896	0.14
26	A"	619	593	0.04
27	A"	466	446	4.63

Atom	x (Å)	y (Å)	z (Å)
O1	-0.477	1.802	0.000
C2	-0.106	0.662	0.000
C3	0.168	-0.359	1.099
C4	0.168	-0.359	-1.099
C5	0.168	-1.449	0.000
H6	-0.752	-2.040	0.000
H7	1.025	-2.126	0.000
H8	1.154	-0.193	1.549
H9	1.154	-0.193	-1.549
H10	-0.577	-0.417	1.898
H11	-0.577	-0.417	-1.898

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1990	2.5083	2.5083	3.3148	3.8519	4.2057	3.0066	3.0066	2.9212	2.9212
C2	1.1990		1.5243	1.5243	2.1290	2.7781	3.0089	2.1721	2.1721	2.2331	2.2331
C3	2.5083	1.5243		2.1972	1.5481	2.2090	2.2508	1.0968	2.8303	1.0943	3.0882
C4	2.5083	1.5243	2.1972		1.5481	2.2090	2.2508	2.8303	1.0968	3.0882	1.0943
C5	3.3148	2.1290	1.5481	1.5481		1.0930	1.0921	2.2251	2.2251	2.2855	2.2855
H6	3.8519	2.7781	2.2090	2.2090	1.0930		1.7787	3.0731	3.0731	2.5034	2.5034
H7	4.2057	3.0089	2.2508	2.2508	1.0921	1.7787		2.4810	2.4810	3.0154	3.0154
H8	3.0066	2.1721	1.0968	2.8303	2.2251	3.0731	2.4810		3.0982	1.7804	3.8638
H9	3.0066	2.1721	2.8303	1.0968	2.2251	3.0731	2.4810	3.0982		3.8638	1.7804
H10	2.9212	2.2331	1.0943	3.0882	2.2855	2.5034	3.0154	1.7804	3.8638		3.7953
H11	2.9212	2.2331	3.0882	1.0943	2.2855	2.5034	3.0154	3.8638	1.7804	3.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.809	O1	C2	C4	133.809
C2	C3	C5	87.722	C2	C3	H8	110.876
C2	C3	H10	116.057	C2	C4	C5	87.722
C2	C4	H9	110.876	C2	C4	H11	116.057
C3	C2	C4	92.229	C3	C5	C4	90.412
C3	C5	H6	112.381	C3	C5	H7	115.897
C4	C5	H6	112.381	C4	C5	H7	115.897
C5	C3	H8	113.456	C5	C3	H10	118.743
C5	C4	H9	113.456	C5	C4	H11	118.743
H6	C5	H7	108.979	H8	C3	H10	108.698
H9	C4	H11	108.698

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B1B95/aug-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	-0.527
2	C	0.310
3	C	0.703
4	C	0.703
5	C	0.953
6	H	-0.376
7	H	-0.433
8	H	-0.276
9	H	-0.276
10	H	-0.390
11	H	-0.390

	x	y	z	Total
	0.956	-2.967	0.000	3.117
CHELPG
AIM
ESP

<r²>	105.318
(<r²>)^1/2	10.262

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)