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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	-151.935228
Energy at 298.15K
HF Energy	-151.935228
Nuclear repulsion energy	52.216549

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	3478	3373	124.09	47.25	0.26	0.41
2	Σ	2107	2044	203.61	1.56	0.49	0.66
3	Σ	1309	1270	25.70	31.67	0.24	0.39
4	Π	567	550	0.02	1.97	0.75	0.86
4	Π	524	508	12.51	1.36	0.75	0.86
5	Π	462	448	16.77	0.05	0.75	0.86
5	Π	349i	338i	123.08	2.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.211
H4	0.000	0.000	-2.319

	C1	C2	O3	H4
C1		1.2683	1.1902	2.3389
C2	1.2683		2.4585	1.0707
O3	1.1902	2.4585		3.5291
H4	2.3389	1.0707	3.5291

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

using model chemistry: B3LYP/cc-pVDZ

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	-151.937927
Energy at 298.15K
HF Energy	-151.937927
Nuclear repulsion energy	52.070306

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'	3322	3222	36.23	86.54	0.33	0.49
2	A'	2088	2025	290.83	3.13	0.32	0.48
3	A'	1254	1216	6.41	27.62	0.28	0.43
4	A'	567	550	42.13	6.84	0.54	0.70
5	A'	503	488	186.89	5.50	0.20	0.34
6	A"	498	483	3.22	0.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	1.083	-0.676
O3	-1.080	0.523
H4	2.140	-0.435

	C1	C2	O3	H4
C1		1.3046	1.1780	2.1950
C2	1.3046		2.4726	1.0847
O3	1.1780	2.4726		3.3595
H4	2.1950	1.0847	3.3595

Number	Element	Mulliken
1	C	0.122
2	C	-0.056
3	O	-0.099
4	H	0.033

	x	y	z	Total
	0.000	0.000	-1.941	1.941
CHELPG
AIM
ESP

<r²>	36.454
(<r²>)^1/2	6.038

Number	Element	Mulliken
1	C	0.133
2	C	-0.143
3	O	-0.080
4	H	0.091