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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	-151.858164
Energy at 298.15K
HF Energy	-151.858164
Nuclear repulsion energy	52.304139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3504	3353	108.88
2	Σ	2139	2047	186.69
3	Σ	1322	1265	22.62
4	Π	562	538	0.25
4	Π	516	494	10.55
5	Π	418	400	26.44
5	Π	369i	353i	143.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.209
H4	0.000	0.000	-2.311

	C1	C2	O3	H4
C1		1.2638	1.1906	2.3292
C2	1.2638		2.4544	1.0654
O3	1.1906	2.4544		3.5198
H4	2.3292	1.0654	3.5198

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

using model chemistry: B3PW91/6-31G*

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	-151.860477
Energy at 298.15K
HF Energy	-151.860477
Nuclear repulsion energy	52.177993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3237	36.04
2	A'	2122	2030	264.75
3	A'	1277	1221	7.20
4	A'	545	522	9.22
5	A'	506	484	226.18
6	A"	495	473	3.63

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.108	-0.619
O3	-1.101	0.475
H4	2.159	-0.393

	C1	C2	O3	H4
C1		1.2951	1.1803	2.2046
C2	1.2951		2.4660	1.0750
O3	1.1803	2.4660		3.3744
H4	2.2046	1.0750	3.3744

Number	Element	Mulliken
1	C	0.300
2	C	-0.162
3	O	-0.389
4	H	0.251

	x	y	z	Total
	0.000	0.000	-2.154	2.154
CHELPG
AIM
ESP

<r²>	36.214
(<r²>)^1/2	6.018

Number	Element	Mulliken
1	C	0.409
2	C	-0.281
3	O	-0.358
4	H	0.230