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	hartrees
Energy at 0K	-151.583791
Energy at 298.15K	-151.584949
HF Energy	-151.583791
Nuclear repulsion energy	57.574491

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	3133	3105	28.02	87.37	0.11	0.21
2	A₁	2158	2139	319.13	1.35	0.55	0.71
3	A₁	1406	1394	29.92	6.37	0.73	0.84
4	A₁	1154	1144	6.73	24.48	0.32	0.48
5	B₁	664	658	200.50	0.67	0.75	0.86
6	B₁	581	575	0.04	2.82	0.75	0.86
7	B₂	3213	3184	7.87	60.40	0.75	0.86
8	B₂	1003	994	11.17	0.03	0.75	0.86
9	B₂	474	470	0.09	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.222
C2	0.000	0.093
O3	0.000	1.291
H4	0.940	-1.776
H5	-0.940	-1.776

	C1	C2	O3	H4	H5
C1		1.3155	2.5132	1.0906	1.0906
C2	1.3155		1.1977	2.0922	2.0922
O3	2.5132	1.1977		3.2078	3.2078
H4	1.0906	2.0922	3.2078		1.8791
H5	1.0906	2.0922	3.2078	1.8791

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.520
C2	C1	H5	120.520		H4	C1	H5	118.961

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBEPBEultrafine/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
1	C	-0.507
2	C	0.400
3	O	-0.409
4	H	0.258
5	H	0.258

	x	y	z	Total
	0.000	0.000	-1.431	1.431
CHELPG
AIM
ESP

<r²>	41.095
(<r²>)^1/2	6.411

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₂CO (Ketene)