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	hartrees
Energy at 0K	-231.195153
Energy at 298.15K	-231.201848
Nuclear repulsion energy	165.480960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2984	27.56
2	A₁	3076	2957	13.05
3	A₁	1772	1704	273.29
4	A₁	1517	1458	3.12
5	A₁	1469	1412	0.50
6	A₁	1264	1215	13.27
7	A₁	973	936	2.85
8	A₁	850	817	0.56
9	A₁	675	649	3.34
10	A₂	3141	3019	0.00
11	A₂	1221	1174	0.00
12	A₂	966	929	0.00
13	A₂	677	651	0.00
14	B₁	3174	3051	48.05
15	B₁	3135	3013	7.12
16	B₁	1223	1176	0.00
17	B₁	1119	1075	0.99
18	B₁	760	730	12.58
19	B₁	412	396	0.14
20	B₁	28	27	5.41
21	B₂	3072	2953	19.12
22	B₂	1458	1401	39.56
23	B₂	1298	1248	1.17
24	B₂	1225	1178	0.39
25	B₂	1103	1061	114.39
26	B₂	944	908	0.35
27	B₂	451	434	3.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.910
C2	0.000	0.000	0.676
C3	0.000	1.118	-0.390
C4	0.000	-1.118	-0.390
C5	0.000	0.000	-1.496
H6	0.889	0.000	-2.132
H7	-0.889	0.000	-2.132
H8	-0.889	1.759	-0.355
H9	-0.889	-1.759	-0.355
H10	0.889	1.759	-0.355
H11	0.889	-1.759	-0.355

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2340	2.5572	2.5572	3.4057	4.1383	4.1383	3.0026	3.0026	3.0026	3.0026
C2	1.2340		1.5445	1.5445	2.1717	2.9451	2.9451	2.2242	2.2242	2.2242	2.2242
C3	2.5572	1.5445		2.2353	1.5722	2.2524	2.2524	1.0965	3.0108	1.0965	3.0108
C4	2.5572	1.5445	2.2353		1.5722	2.2524	2.2524	3.0108	1.0965	3.0108	1.0965
C5	3.4057	2.1717	1.5722	1.5722		1.0933	1.0933	2.2768	2.2768	2.2768	2.2768
H6	4.1383	2.9451	2.2524	2.2524	1.0933		1.7787	3.0677	3.0677	2.4996	2.4996
H7	4.1383	2.9451	2.2524	2.2524	1.0933	1.7787		2.4996	2.4996	3.0677	3.0677
H8	3.0026	2.2242	1.0965	3.0108	2.2768	3.0677	2.4996		3.5175	1.7779	3.9413
H9	3.0026	2.2242	3.0108	1.0965	2.2768	3.0677	2.4996	3.5175		3.9413	1.7779
H10	3.0026	2.2242	1.0965	3.0108	2.2768	2.4996	3.0677	1.7779	3.9413		3.5175
H11	3.0026	2.2242	3.0108	1.0965	2.2768	2.4996	3.0677	3.9413	1.7779	3.5175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.645	O1	C2	C4	133.645
C2	C3	C5	88.337	C2	C3	H8	113.657
C2	C3	H10	113.657	C2	C4	C5	88.337
C2	C4	H9	113.657	C2	C4	H11	113.657
C3	C2	C4	92.710	C3	C5	C4	90.617
C3	C5	H6	114.145	C3	C5	H7	114.145
C4	C5	H6	114.145	C4	C5	H7	114.145
C5	C3	H8	115.967	C5	C3	H10	115.967
C5	C4	H9	115.967	C5	C4	H11	115.967
H6	C5	H7	108.871	H8	C3	H10	108.324
H9	C4	H11	108.324

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/LANL2DZ

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	-0.200
2	C	0.150
3	C	-0.483
4	C	-0.483
5	C	-0.380
6	H	0.217
7	H	0.217
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.240

	x	y	z
x	4.719	-0.004	0.000
y	-0.004	7.209	0.000
z	0.000	0.000	6.237

<r²>	108.498
(<r²>)^1/2	10.416

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)