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	hartrees
Energy at 0K	-152.623739
Energy at 298.15K	-152.624801
HF Energy	-152.623739
Nuclear repulsion energy	58.265466

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	3186	3092	28.95	116.65	0.09	0.17
2	A₁	2205	2140	665.16	15.00	0.47	0.64
3	A₁	1396	1355	15.57	4.11	0.19	0.33
4	A₁	1164	1129	6.50	40.20	0.18	0.30
5	B₁	601	584	91.43	2.19	0.75	0.86
6	B₁	530	515	27.16	3.36	0.75	0.86
7	B₂	3289	3192	8.39	51.21	0.75	0.86
8	B₂	977	948	3.35	0.09	0.75	0.86
9	B₂	436	423	2.38	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.215
C2	0.000	0.103
O3	0.000	1.271
H4	0.945	-1.750
H5	-0.945	-1.750

	C1	C2	O3	H4	H5
C1		1.3185	2.4863	1.0865	1.0865
C2	1.3185		1.1678	2.0810	2.0810
O3	2.4863	1.1678		3.1661	3.1661
H4	1.0865	2.0810	3.1661		1.8909
H5	1.0865	2.0810	3.1661	1.8909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.520
C2	C1	H5	119.520		H4	C1	H5	120.960

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.825
2	C	0.208
3	O	-0.264
4	H	-0.385
5	H	-0.385

	x	y	z	Total
	0.000	0.000	-1.543	1.543
CHELPG
AIM
ESP

<r²>	40.812
(<r²>)^1/2	6.388

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)