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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	-151.804260
Energy at 298.15K
HF Energy	-151.804260
Nuclear repulsion energy	52.681838

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	3490	3352	124.34	42.84	0.27	0.42
2	Σ	2142	2057	239.96	3.05	0.64	0.78
3	Σ	1327	1275	23.19	32.79	0.23	0.38
4	Π	585	562	0.09	1.38	0.75	0.86
4	Π	541	519	13.07	1.55	0.75	0.86
5	Π	446	428	22.36	0.21	0.75	0.86
5	Π	304i	292i	142.45	6.65	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	1.200
H4	0.000	0.000	-2.300

	C1	C2	O3	H4
C1		1.2584	1.1785	2.3208
C2	1.2584		2.4369	1.0624
O3	1.1785	2.4369		3.4993
H4	2.3208	1.0624	3.4993

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

using model chemistry: HSEh1PBE/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	-151.805592
Energy at 298.15K
HF Energy	-151.805592
Nuclear repulsion energy	52.571745

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'	3382	3248	54.04	68.60	0.35	0.52
2	A'	2135	2051	316.28	3.65	0.44	0.62
3	A'	1288	1237	7.89	29.49	0.29	0.46
4	A'	573	550	5.96	5.02	0.73	0.84
5	A'	422	405	235.63	6.48	0.16	0.27
6	A"	514	494	5.26	1.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.043
C2	1.004	-0.758
O3	-1.013	0.628
H4	2.075	-0.732

	C1	C2	O3	H4
C1		1.2850	1.1696	2.2155
C2	1.2850		2.4477	1.0714
O3	1.1696	2.4477		3.3745
H4	2.2155	1.0714	3.3745

Number	Element	Mulliken
1	C	0.210
2	C	-0.141
3	O	-0.229
4	H	0.160

	x	y	z	Total
	0.000	0.000	-2.040	2.040
CHELPG
AIM
ESP

<r²>	36.088
(<r²>)^1/2	6.007

Number	Element	Mulliken
1	C	0.234
2	C	-0.207
3	O	-0.212
4	H	0.185