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	hartrees
Energy at 0K	-152.480044
Energy at 298.15K	-152.481142
HF Energy	-152.480044
Nuclear repulsion energy	58.774518

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	3206	3076	34.50	108.06	0.14	0.25
2	A₁	2267	2175	673.60	6.19	0.67	0.80
3	A₁	1412	1355	20.01	4.02	0.14	0.25
4	A₁	1187	1139	7.74	32.76	0.26	0.42
5	B₁	610	585	123.40	0.59	0.75	0.86
6	B₁	565	542	32.19	3.03	0.75	0.86
7	B₂	3303	3170	13.79	49.87	0.75	0.86
8	B₂	990	950	10.16	0.07	0.75	0.86
9	B₂	442	424	2.27	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.203
C2	0.000	0.103
O3	0.000	1.260
H4	0.939	-1.737
H5	-0.939	-1.737

	C1	C2	O3	H4	H5
C1		1.3060	2.4634	1.0803	1.0803
C2	1.3060		1.1574	2.0655	2.0655
O3	2.4634	1.1574		3.1407	3.1407
H4	1.0803	2.0655	3.1407		1.8787
H5	1.0803	2.0655	3.1407	1.8787

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.596
C2	C1	H5	119.596		H4	C1	H5	120.808

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBE1PBE/TZVP

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	-0.495
2	C	0.353
3	O	-0.217
4	H	0.179
5	H	0.179

	x	y	z	Total
	0.000	0.000	-1.514	1.514
CHELPG
AIM
ESP

<r²>	40.154
(<r²>)^1/2	6.337

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CH₂CO (Ketene)