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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	-151.777417
Energy at 298.15K
HF Energy	-151.638036
Nuclear repulsion energy	52.219875

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	3523	3342	118.74	42.75	0.23	0.38
2	Σ	2160	2049	227.55	0.42	0.16	0.27
3	Σ	1312	1244	25.19	24.26	0.24	0.39
4	Π	560	531	0.16	1.80	0.75	0.86
4	Π	521	494	9.44	1.62	0.75	0.86
5	Π	412	391	27.50	0.03	0.75	0.86
5	Π	424i	402i	140.69	4.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.211
H4	0.000	0.000	-2.311

	C1	C2	O3	H4
C1		1.2645	1.1941	2.3278
C2	1.2645		2.4587	1.0632
O3	1.1941	2.4587		3.5219
H4	2.3278	1.0632	3.5219

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

using model chemistry: B2PLYP=FULL/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	-151.780561
Energy at 298.15K
HF Energy	-151.638768
Nuclear repulsion energy	52.034070

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'	3393	3218	32.91	77.19	0.31	0.47
2	A'	2127	2017	297.29	0.27	0.41	0.58
3	A'	1253	1189	7.37	25.57	0.32	0.48
4	A'	554	526	194.69	10.97	0.22	0.36
5	A'	536	508	49.24	2.95	0.36	0.53
6	A"	497	471	2.99	0.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.137	-0.577
O3	-1.124	0.426
H4	2.168	-0.276

	C1	C2	O3	H4
C1		1.3009	1.1837	2.1928
C2	1.3009		2.4737	1.0735
O3	1.1837	2.4737		3.3657
H4	2.1928	1.0735	3.3657