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	hartrees
Energy at 0K	-152.498730
Energy at 298.15K	-152.499816
HF Energy	-152.498730
Nuclear repulsion energy	58.795983

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	3200	3078	33.18	113.62	0.09	0.16
2	A₁	2248	2162	684.83	14.75	0.47	0.64
3	A₁	1407	1353	17.54	4.39	0.13	0.22
4	A₁	1179	1134	5.83	39.47	0.16	0.28
5	B₁	593	571	47.29	0.49	0.75	0.86
6	B₁	557	536	73.30	4.47	0.75	0.86
7	B₂	3298	3172	11.15	48.90	0.75	0.86
8	B₂	982	945	4.48	0.05	0.75	0.86
9	B₂	444	427	2.12	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.204
C2	0.000	0.103
O3	0.000	1.259
H4	0.940	-1.734
H5	-0.940	-1.734

	C1	C2	O3	H4	H5
C1		1.3064	2.4632	1.0788	1.0788
C2	1.3064		1.1569	2.0628	2.0628
O3	2.4632	1.1569		3.1373	3.1373
H4	1.0788	2.0628	3.1373		1.8792
H5	1.0788	2.0628	3.1373	1.8792

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.428
C2	C1	H5	119.428		H4	C1	H5	121.145

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.576
2	C	0.269
3	O	-0.313
4	H	0.310
5	H	0.310

	x	y	z	Total
	0.000	0.000	-1.490	1.490
CHELPG
AIM
ESP

<r²>	40.123
(<r²>)^1/2	6.334

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)