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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	-151.078629
Energy at 298.15K
HF Energy	-151.078629
Nuclear repulsion energy	53.199321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3656	3129	192.16
2	Σ	2350	2011	864.74
3	Σ	1424	1219	20.91
4	Π	628	537	1.73
4	Π	596	510	18.13
5	Π	308	264	52.63
5	Π	242i	207i	223.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
C2	0.000	0.000	-1.230
O3	0.000	0.000	1.186
H4	0.000	0.000	-2.285

	C1	C2	O3	H4
C1		1.2589	1.1571	2.3141
C2	1.2589		2.4160	1.0552
O3	1.1571	2.4160		3.4712
H4	2.3141	1.0552	3.4712

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

using model chemistry: ROHF/6-31+G**

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	-151.079827
Energy at 298.15K
HF Energy	-151.079827
Nuclear repulsion energy	53.046276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3043	77.52
2	A'	2323	1988	983.21
3	A'	1350	1155	0.44
4	A'	619	530	21.53
5	A'	405	347	438.05
6	A"	561	481	22.94

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	0.811	-0.960
O3	-0.841	0.825
H4	1.861	-1.122

	C1	C2	O3	H4
C1		1.2933	1.1457	2.1978
C2	1.2933		2.4325	1.0622
O3	1.1457	2.4325		3.3306
H4	2.1978	1.0622	3.3306

Number	Element	Mulliken
1	C	0.216
2	C	-0.039
3	O	-0.526
4	H	0.349

	x	y	z	Total
	0.000	0.000	-2.589	2.589
CHELPG
AIM
ESP

<r²>	36.033
(<r²>)^1/2	6.003

Number	Element	Mulliken
1	C	0.409
2	C	-0.235
3	O	-0.437
4	H	0.264