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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	-151.899695
Energy at 298.15K
HF Energy	-151.899695
Nuclear repulsion energy	52.608892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3344	104.27
2	Σ	2131	2051	232.71
3	Σ	1317	1268	23.79
4	Π	580	558	0.08
4	Π	535	515	11.39
5	Π	422	406	26.88
5	Π	365i	351i	150.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.239
O3	0.000	0.000	1.201
H4	0.000	0.000	-2.302

	C1	C2	O3	H4
C1		1.2594	1.1807	2.3230
C2	1.2594		2.4401	1.0636
O3	1.1807	2.4401		3.5037
H4	2.3230	1.0636	3.5037

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

using model chemistry: B3PW91/6-311G*

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	-151.901907
Energy at 298.15K
HF Energy	-151.901907
Nuclear repulsion energy	52.468806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3226	34.95
2	A'	2118	2039	313.73
3	A'	1269	1222	7.09
4	A'	569	548	11.74
5	A'	494	476	237.66
6	A"	509	490	4.35

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	1.045	-0.711
O3	-1.048	0.570
H4	2.110	-0.573

	C1	C2	O3	H4
C1		1.2908	1.1708	2.1992
C2	1.2908		2.4533	1.0738
O3	1.1708	2.4533		3.3580
H4	2.1992	1.0738	3.3580

Number	Element	Mulliken
1	C	0.210
2	C	-0.256
3	O	-0.233
4	H	0.278

	x	y	z	Total
	0.000	0.000	-2.078	2.078
CHELPG
AIM
ESP

<r²>	36.135
(<r²>)^1/2	6.011

Number	Element	Mulliken
1	C	0.257
2	C	-0.320
3	O	-0.214
4	H	0.277