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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	-151.134700
Energy at 298.15K
HF Energy	-151.134700
Nuclear repulsion energy	53.514920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3614	3614	196.14
2	Σ	2340	2340	887.40
3	Σ	1413	1413	16.80
4	Π	657	657	0.67
4	Π	610	610	13.61
5	Π	263	263	51.28
5	Π	303i	303i	160.57

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	-2.275

	C1	C2	O3	H4
C1		1.2551	1.1472	2.3064
C2	1.2551		2.4023	1.0513
O3	1.1472	2.4023		3.4536
H4	2.3064	1.0513	3.4536

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

using model chemistry: ROHF/aug-cc-pVTZ

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	-151.136766
Energy at 298.15K
HF Energy	-151.136766
Nuclear repulsion energy	53.299272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3467	60.66
2	A'	2316	2316	973.20
3	A'	1312	1312	0.10
4	A'	672	672	55.58
5	A'	449	449	370.15
6	A"	588	588	19.46

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	0.705	-1.044
O3	-0.748	0.898
H4	1.756	-1.204

	C1	C2	O3	H4
C1		1.2986	1.1337	2.1561
C2	1.2986		2.4257	1.0635
O3	1.1337	2.4257		3.2699
H4	2.1561	1.0635	3.2699

Number	Element	Mulliken
1	C	0.528
2	C	-0.662
3	O	-0.430
4	H	0.564

	x	y	z	Total
	0.000	0.000	-2.451	2.451
CHELPG
AIM
ESP

<r²>	35.661
(<r²>)^1/2	5.972

Number	Element	Mulliken
1	C	0.403
2	C	-0.633
3	O	-0.275
4	H	0.505