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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	-151.918592
Energy at 298.15K
HF Energy	-151.918592
Nuclear repulsion energy	52.705389

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	3493	3334	105.77	42.11	0.27	0.43
2	Σ	2144	2046	240.42	3.24	0.62	0.77
3	Σ	1328	1268	23.74	32.55	0.24	0.38
4	Π	586	559	0.13	1.32	0.75	0.86
4	Π	539	515	11.33	1.47	0.75	0.86
5	Π	421	402	26.99	0.45	0.75	0.86
5	Π	354i	338i	150.89	7.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.199
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2578	1.1780	2.3199
C2	1.2578		2.4358	1.0621
O3	1.1780	2.4358		3.4979
H4	2.3199	1.0621	3.4979

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

using model chemistry: mPW1PW91/6-311G*

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	-151.920623
Energy at 298.15K
HF Energy	-151.920623
Nuclear repulsion energy	52.572558

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'	3374	3220	37.77	70.96	0.35	0.52
2	A'	2134	2037	328.71	4.05	0.40	0.57
3	A'	1281	1223	6.80	28.78	0.30	0.46
4	A'	575	548	9.84	5.40	0.75	0.86
5	A'	483	461	246.80	6.47	0.12	0.22
6	A"	514	490	5.07	1.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.025	-0.735
O3	-1.030	0.596
H4	2.092	-0.633

	C1	C2	O3	H4
C1		1.2886	1.1679	2.1997
C2	1.2886		2.4486	1.0719
O3	1.1679	2.4486		3.3558
H4	2.1997	1.0719	3.3558

Number	Element	Mulliken
1	C	0.217
2	C	-0.257
3	O	-0.238
4	H	0.278

	x	y	z	Total
	0.000	0.000	-2.083	2.083
CHELPG
AIM
ESP

<r²>	36.040
(<r²>)^1/2	6.003

Number	Element	Mulliken
1	C	0.263
2	C	-0.322
3	O	-0.219
4	H	0.278