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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	-151.915078
Energy at 298.15K
HF Energy	-151.915078
Nuclear repulsion energy	52.813792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3477	3477	131.96	46.80	0.23	0.38
2	Σ	2139	2139	349.82	10.62	0.31	0.47
3	Σ	1340	1340	24.88	44.13	0.14	0.25
4	Π	590	590	0.14	0.27	0.75	0.86
4	Π	542	542	9.36	0.71	0.75	0.86
5	Π	463	463	20.07	0.31	0.75	0.86
5	Π	237i	237i	122.90	6.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.234
O3	0.000	0.000	1.196
H4	0.000	0.000	-2.296

	C1	C2	O3	H4
C1		1.2564	1.1744	2.3176
C2	1.2564		2.4309	1.0612
O3	1.1744	2.4309		3.4920
H4	2.3176	1.0612	3.4920

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-151.916191
Energy at 298.15K
HF Energy	-151.916191
Nuclear repulsion energy	52.724783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3381	3381	66.11	65.48	0.32	0.49
2	A'	2137	2137	448.65	7.42	0.54	0.71
3	A'	1297	1297	5.55	39.34	0.17	0.29
4	A'	584	584	5.45	3.83	0.64	0.78
5	A'	405	405	258.82	2.12	0.17	0.30
6	A"	522	522	4.58	1.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.042
C2	0.962	-0.809
O3	-0.975	0.678
H4	2.030	-0.826

	C1	C2	O3	H4
C1		1.2843	1.1641	2.2081
C2	1.2843		2.4418	1.0688
O3	1.1641	2.4418		3.3607
H4	2.2081	1.0688	3.3607

Number	Element	Mulliken
1	C	0.762
2	C	-0.333
3	O	-0.715
4	H	0.286

	x	y	z	Total
	0.000	0.000	-2.244	2.244
CHELPG
AIM
ESP

<r²>	36.159
(<r²>)^1/2	6.013

Number	Element	Mulliken
1	C	0.896
2	C	-0.493
3	O	-0.661
4	H	0.258