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	hartrees
Energy at 0K	-150.536398
Energy at 298.15K	-150.537179
HF Energy	-150.536398
Nuclear repulsion energy	56.456584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3332	3332	58.72	52.57	0.11	0.20
2	A₁	2243	2243	103.07	0.94	0.41	0.58
3	A₁	1494	1494	11.74	11.54	0.75	0.86
4	A₁	1153	1153	0.12	17.15	0.34	0.50
5	B₁	616	616	55.79	0.07	0.75	0.86
6	B₁	419	419	26.38	1.10	0.75	0.86
7	B₂	3478	3478	11.49	43.32	0.75	0.86
8	B₂	1026	1026	3.41	0.09	0.75	0.86
9	B₂	390	390	0.65	0.04	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.247
C2	0.000	0.089
O3	0.000	1.319
H4	0.948	-1.802
H5	-0.948	-1.802

	C1	C2	O3	H4	H5
C1		1.3361	2.5667	1.0979	1.0979
C2	1.3361		1.2307	2.1146	2.1146
O3	2.5667	1.2307		3.2617	3.2617
H4	1.0979	2.1146	3.2617		1.8953
H5	1.0979	2.1146	3.2617	1.8953

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.325
C2	C1	H5	120.325		H4	C1	H5	119.351

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B97D3/STO-3G

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	C	-0.243
2	C	0.163
3	O	-0.113
4	H	0.096
5	H	0.096

	x	y	z	Total
	0.000	0.000	-0.654	0.654
CHELPG
AIM
ESP

<r²>	41.389
(<r²>)^1/2	6.433

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CH₂CO (Ketene)