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	hartrees
Energy at 0K	-228.511582
Energy at 298.15K	-228.518590
Nuclear repulsion energy	167.180748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3005	20.76
2	A'	3296	2975	3.39
3	A'	3270	2952	19.88
4	A'	3245	2929	7.94
5	A'	2008	1813	241.36
6	A'	1647	1486	2.19
7	A'	1599	1443	1.54
8	A'	1390	1254	12.29
9	A'	1352	1220	0.15
10	A'	1211	1093	1.22
11	A'	991	895	1.16
12	A'	912	823	0.43
13	A'	786	710	6.36
14	A'	709	640	4.03
15	A'	467	421	1.12
16	A'	67	60	4.68
17	A"	3301	2979	2.11
18	A"	3241	2925	11.61
19	A"	1589	1434	25.15
20	A"	1417	1279	0.11
21	A"	1362	1229	0.41
22	A"	1327	1198	0.01
23	A"	1128	1018	112.37
24	A"	1094	987	4.25
25	A"	947	855	0.00
26	A"	720	650	0.01
27	A"	483	436	6.19

Atom	x (Å)	y (Å)	z (Å)
O1	-0.109	1.877	0.000
C2	0.000	0.685	0.000
C3	0.073	-0.383	1.112
C4	0.073	-0.383	-1.112
C5	-0.057	-1.483	0.000
H6	-1.026	-1.959	0.000
H7	0.722	-2.228	0.000
H8	1.036	-0.382	1.608
H9	1.036	-0.382	-1.608
H10	-0.718	-0.337	1.846
H11	-0.718	-0.337	-1.846

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1973	2.5254	2.5254	3.3604	3.9444	4.1883	2.9998	2.9998	2.9467	2.9467
C2	1.1973		1.5432	1.5432	2.1684	2.8360	3.0009	2.1899	2.1899	2.2290	2.2290
C3	2.5254	1.5432		2.2231	1.5690	2.2197	2.2493	1.0830	2.8846	1.0805	3.0621
C4	2.5254	1.5432	2.2231		1.5690	2.2197	2.2493	2.8846	1.0830	3.0621	1.0805
C5	3.3604	2.1684	1.5690	1.5690		1.0794	1.0780	2.2342	2.2342	2.2709	2.2709
H6	3.9444	2.8360	2.2197	2.2197	1.0794		1.7681	3.0533	3.0533	2.4767	2.4767
H7	4.1883	3.0009	2.2493	2.2493	1.0780	1.7681		2.4681	2.4681	3.0093	3.0093
H8	2.9998	2.1899	1.0830	2.8846	2.2342	3.0533	2.4681		3.2155	1.7703	3.8739
H9	2.9998	2.1899	2.8846	1.0830	2.2342	3.0533	2.4681	3.2155		3.8739	1.7703
H10	2.9467	2.2290	1.0805	3.0621	2.2709	2.4767	3.0093	1.7703	3.8739		3.6924
H11	2.9467	2.2290	3.0621	1.0805	2.2709	2.4767	3.0093	3.8739	1.7703	3.6924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.908	O1	C2	C4	133.908
C2	C3	C5	88.327	C2	C3	H8	111.804
C2	C3	H10	115.186	C2	C4	C5	88.327
C2	C4	H9	111.804	C2	C4	H11	115.186
C3	C2	C4	92.156	C3	C5	C4	90.216
C3	C5	H6	112.576	C3	C5	H7	115.110
C4	C5	H6	112.576	C4	C5	H7	115.110
C5	C3	H8	113.533	C5	C3	H10	116.782
C5	C4	H9	113.533	C5	C4	H11	116.782
H6	C5	H7	110.086	H8	C3	H10	109.825
H9	C4	H11	109.825

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/3-21G*

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	CHELPG
1	O	-0.546	0.035
2	C	0.520	0.037
3	C	-0.498	-0.016
4	C	-0.498	-0.561
5	C	-0.454	0.681
6	H	0.233	0.089
7	H	0.228	0.089
8	H	0.256	0.092
9	H	0.256	0.092
10	H	0.252	-0.268
11	H	0.252	-0.268

	x	y	z	Total
	0.316	-3.044	0.000	3.061
CHELPG	0.309	-3.065	0.000	3.080
AIM
ESP

	x	y	z
x	4.537	-0.107	0.000
y	-0.107	6.278	0.000
z	0.000	0.000	5.658

<r²>	106.907
(<r²>)^1/2	10.340

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)