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	hartrees
Energy at 0K	-231.100476
Energy at 298.15K
HF Energy	-231.100476
Nuclear repulsion energy	166.388841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3046	31.72
2	A'	3062	3009	6.88
3	A'	3041	2988	33.47
4	A'	3012	2960	8.93
5	A'	1808	1777	333.43
6	A'	1472	1447	0.46
7	A'	1416	1391	1.67
8	A'	1210	1190	5.86
9	A'	1196	1176	0.38
10	A'	1071	1052	0.14
11	A'	946	930	2.67
12	A'	820	806	3.69
13	A'	728	716	4.58
14	A'	660	649	0.94
15	A'	388	381	1.00
16	A'	16i	16i	4.40
17	A"	3068	3015	1.65
18	A"	3007	2955	24.44
19	A"	1400	1375	19.17
20	A"	1240	1218	6.11
21	A"	1198	1177	0.40
22	A"	1161	1141	2.15
23	A"	1052	1034	85.63
24	A"	929	913	0.08
25	A"	903	888	0.27
26	A"	611	600	0.02
27	A"	443	436	2.44

Atom	x (Å)	y (Å)	z (Å)
O1	-0.206	1.879	0.000
C2	-0.045	0.677	0.000
C3	0.073	-0.383	1.113
C4	0.073	-0.383	-1.113
C5	0.073	-1.482	0.000
H6	0.950	-2.138	0.000
H7	-0.833	-2.100	0.000
H8	-0.762	-0.390	1.827
H9	-0.762	-0.390	-1.827
H10	1.011	-0.294	1.680
H11	1.011	-0.294	-1.680

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2123	2.5362	2.5362	3.3728	4.1804	4.0280	2.9661	2.9661	3.0041	3.0041
C2	1.2123		1.5416	1.5416	2.1629	2.9865	2.8867	2.2344	2.2344	2.2093	2.2093
C3	2.5362	1.5416		2.2255	1.5642	2.2560	2.2373	1.0988	3.0563	1.0998	2.9474
C4	2.5362	1.5416	2.2255		1.5642	2.2560	2.2373	3.0563	1.0988	2.9474	1.0998
C5	3.3728	2.1629	1.5642	1.5642		1.0955	1.0959	2.2866	2.2866	2.2614	2.2614
H6	4.1804	2.9865	2.2560	2.2560	1.0955		1.7829	3.0539	3.0539	2.4956	2.4956
H7	4.0280	2.8867	2.2373	2.2373	1.0959	1.7829		2.5035	2.5035	3.0792	3.0792
H8	2.9661	2.2344	1.0988	3.0563	2.2866	3.0539	2.5035		3.6546	1.7814	3.9310
H9	2.9661	2.2344	3.0563	1.0988	2.2866	3.0539	2.5035	3.6546		3.9310	1.7814
H10	3.0041	2.2093	1.0998	2.9474	2.2614	2.4956	3.0792	1.7814	3.9310		3.3600
H11	3.0041	2.2093	2.9474	1.0998	2.2614	2.4956	3.0792	3.9310	1.7814	3.3600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.820	O1	C2	C4	133.820
C2	C3	C5	88.449	C2	C3	H8	113.797
C2	C3	H10	113.217	C2	C4	C5	88.449
C2	C4	H9	113.797	C2	C4	H11	113.217
C3	C2	C4	92.360	C3	C5	C4	90.702
C3	C5	H6	114.219	C3	C5	H7	114.145
C4	C5	H6	114.219	C4	C5	H7	114.145
C5	C3	H8	116.394	C5	C3	H10	115.791
C5	C4	H9	116.394	C5	C4	H11	115.791
H6	C5	H7	108.690	H8	C3	H10	108.265
H9	C4	H11	108.265

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B97D3/6-31+G**

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	-0.395
2	C	0.102
3	C	-0.204
4	C	-0.204
5	C	-0.339
6	H	0.157
7	H	0.162
8	H	0.179
9	H	0.179
10	H	0.181
11	H	0.181

	x	y	z	Total
	0.411	-3.033	0.000	3.061
CHELPG
AIM
ESP

	x	y	z
x	5.752	-0.288	0.000
y	-0.288	8.401	0.000
z	0.000	0.000	7.824

<r²>	107.621
(<r²>)^1/2	10.374

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)