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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	-151.114947
Energy at 298.15K
HF Energy	-151.114947
Nuclear repulsion energy	53.482668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3622	3305	198.89
2	Σ	2361	2155	816.07
3	Σ	1419	1295	18.82
4	Π	665	607	4.53
4	Π	622	568	18.16
5	Π	302	275	38.99
5	Π	277i	253i	186.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.031
C2	0.000	0.000	-1.224
O3	0.000	0.000	1.179
H4	0.000	0.000	-2.277

	C1	C2	O3	H4
C1		1.2558	1.1478	2.3086
C2	1.2558		2.4036	1.0527
O3	1.1478	2.4036		3.4564
H4	2.3086	1.0527	3.4564

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

using model chemistry: ROHF/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	-151.116230
Energy at 298.15K
HF Energy	-151.116230
Nuclear repulsion energy	53.297773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3192	73.02
2	A'	2337	2132	922.63
3	A'	1336	1220	0.26
4	A'	657	599	31.90
5	A'	390	356	400.25
6	A"	590	538	28.56

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	0.707	-1.036
O3	-0.748	0.901
H4	1.744	-1.268

	C1	C2	O3	H4
C1		1.2925	1.1364	2.1840
C2	1.2925		2.4229	1.0630
O3	1.1364	2.4229		3.3044
H4	2.1840	1.0630	3.3044

Number	Element	Mulliken
1	C	0.365
2	C	-0.189
3	O	-0.347
4	H	0.171

	x	y	z	Total
	0.000	0.000	-2.370	2.370
CHELPG
AIM
ESP

<r²>	35.636
(<r²>)^1/2	5.970

Number	Element	Mulliken
1	C	0.399
2	C	-0.269
3	O	-0.318
4	H	0.188