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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	-151.140396
Energy at 298.15K
HF Energy	-151.140396
Nuclear repulsion energy	53.425838

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	3596	3267	125.25	56.97	0.26	0.41
2	Σ	2105	1912	204.47	109.76	0.54	0.70
3	Σ	1399	1271	16.02	86.90	0.18	0.30
4	Π	643	584	0.16	0.24	0.75	0.86
4	Π	583	530	8.69	0.01	0.75	0.86
5	Π	392	356	30.84	0.44	0.75	0.86
5	Π	150i	136i	147.43	8.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
C2	0.000	0.000	-1.221
O3	0.000	0.000	1.182
H4	0.000	0.000	-2.274

	C1	C2	O3	H4
C1		1.2452	1.1580	2.2980
C2	1.2452		2.4032	1.0528
O3	1.1580	2.4032		3.4560
H4	2.2980	1.0528	3.4560

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

using model chemistry: HF/6-311+G(3df,2p)

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	-151.140772
Energy at 298.15K
HF Energy	-151.140772
Nuclear repulsion energy	53.363200

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'	3513	3192	76.06	66.69	0.35	0.52
2	A'	2167	1968	451.82	72.62	0.44	0.61
3	A'	1357	1233	2.40	55.75	0.18	0.31
4	A'	641	582	8.93	18.67	0.50	0.66
5	A'	292	266	345.76	2.98	0.69	0.82
6	A"	565	513	15.46	22.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.041
C2	0.791	-0.958
O3	-0.821	0.839
H4	1.820	-1.212

	C1	C2	O3	H4
C1		1.2745	1.1445	2.2095
C2	1.2745		2.4139	1.0595
O3	1.1445	2.4139		3.3434
H4	2.2095	1.0595	3.3434

Number	Element	Mulliken
1	C	0.688
2	C	-0.208
3	O	-0.738
4	H	0.258

	x	y	z	Total
	0.000	0.000	-2.250	2.250
CHELPG
AIM
ESP

<r²>	35.619
(<r²>)^1/2	5.968

Number	Element	Mulliken
1	C	0.849
2	C	-0.391
3	O	-0.688
4	H	0.230