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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	²Π
1	2	yes	CS	²A^"

	hartrees
Energy at 0K	-151.943511
Energy at 298.15K
HF Energy	-151.943511
Nuclear repulsion energy	52.757003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3486	3486	121.41	46.37	0.22	0.36
2	Σ	2127	2127	262.89	5.18	0.73	0.84
3	Σ	1326	1326	21.71	39.40	0.19	0.32
4	Π	578	578	0.14	0.77	0.75	0.86
4	Π	534	534	11.25	1.26	0.75	0.86
5	Π	443	443	23.72	0.38	0.75	0.86
5	Π	329i	329i	132.45	7.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.297

	C1	C2	O3	H4
C1		1.2572	1.1764	2.3181
C2	1.2572		2.4335	1.0609
O3	1.1764	2.4335		3.4945
H4	2.3181	1.0609	3.4945

All results from a given calculation for HCCO (ketenyl radical)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.945323
Energy at 298.15K
HF Energy	-151.945323
Nuclear repulsion energy	52.637518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3368	3368	49.21	71.76	0.31	0.47
2	A'	2123	2123	347.20	5.24	0.70	0.83
3	A'	1280	1280	5.40	34.47	0.22	0.37
4	A'	576	576	8.43	4.35	0.75	0.86
5	A'	461	461	235.69	4.42	0.10	0.18
6	A"	511	511	4.08	1.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.017	-0.744
O3	-1.023	0.605
H4	2.083	-0.653

	C1	C2	O3	H4
C1		1.2876	1.1660	2.1977
C2	1.2876		2.4458	1.0706
O3	1.1660	2.4458		3.3518
H4	2.1977	1.0706	3.3518

Number	Element	Mulliken
1	C	0.199
2	C	-0.279
3	O	-0.178
4	H	0.259

	x	y	z	Total
	0.000	0.000	-2.084	2.084
CHELPG
AIM
ESP

<r²>	36.069
(<r²>)^1/2	6.006

Number	Element	Mulliken
1	C	0.207
2	C	-0.219
3	O	-0.143
4	H	0.155