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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	-151.885643
Energy at 298.15K
HF Energy	-151.701263
Nuclear repulsion energy	52.598882

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	3486	3344	129.89	45.48	0.22	0.36
2	Σ	2126	2040	330.22	16.08	0.06	0.11
3	Σ	1301	1248	24.65	40.06	0.12	0.22
4	Π	568	545	0.74	0.23	0.75	0.86
4	Π	530	508	9.26	0.90	0.75	0.86
5	Π	448	430	20.45	0.20	0.75	0.86
5	Π	380i	364i	118.03	7.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.239
O3	0.000	0.000	1.202
H4	0.000	0.000	-2.297

	C1	C2	O3	H4
C1		1.2591	1.1824	2.3165
C2	1.2591		2.4415	1.0574
O3	1.1824	2.4415		3.4989
H4	2.3165	1.0574	3.4989

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

using model chemistry: B2PLYP=FULL/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	-151.888364
Energy at 298.15K
HF Energy	-151.702216
Nuclear repulsion energy	52.426417

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'	3359	3223	42.45	78.12	0.29	0.46
2	A'	2101	2016	387.54	7.86	0.16	0.28
3	A'	1243	1193	6.07	40.15	0.15	0.26
4	A'	570	547	36.68	3.24	0.72	0.84
5	A'	508	488	213.79	1.89	0.05	0.10
6	A"	505	484	2.03	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	1.081	-0.662
O3	-1.076	0.514
H4	2.126	-0.438

	C1	C2	O3	H4
C1		1.2945	1.1718	2.1809
C2	1.2945		2.4568	1.0684
O3	1.1718	2.4568		3.3403
H4	2.1809	1.0684	3.3403