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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	-151.127358
Energy at 298.15K
HF Energy	-151.127358
Nuclear repulsion energy	53.542193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3624	3624	207.09
2	Σ	2351	2351	878.28
3	Σ	1424	1424	19.03
4	Π	641	641	2.16
4	Π	596	596	15.53
5	Π	254	254	48.91
5	Π	301i	301i	206.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.031
C2	0.000	0.000	-1.222
O3	0.000	0.000	1.178
H4	0.000	0.000	-2.275

	C1	C2	O3	H4
C1		1.2530	1.1475	2.3054
C2	1.2530		2.4004	1.0524
O3	1.1475	2.4004		3.4528
H4	2.3054	1.0524	3.4528

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

using model chemistry: ROHF/TZVP

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	-151.128174
Energy at 298.15K
HF Energy	-151.128174
Nuclear repulsion energy	53.418999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3538	103.78
2	A'	2330	2330	978.41
3	A'	1367	1367	1.26
4	A'	642	642	17.18
5	A'	336	336	409.41
6	A"	577	577	26.01

Atom	x (Å)	y (Å)
C1	0.000	0.044
C2	0.734	-1.004
O3	-0.769	0.884
H4	1.747	-1.315

	C1	C2	O3	H4
C1		1.2798	1.1386	2.2131
C2	1.2798		2.4133	1.0590
O3	1.1386	2.4133		3.3411
H4	2.2131	1.0590	3.3411

Number	Element	Mulliken
1	C	0.412
2	C	-0.296
3	O	-0.356
4	H	0.240

	x	y	z	Total
	0.000	0.000	-2.479	2.479
CHELPG
AIM
ESP

<r²>	35.686
(<r²>)^1/2	5.974

Number	Element	Mulliken
1	C	0.498
2	C	-0.343
3	O	-0.329
4	H	0.174