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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	-151.679926
Energy at 298.15K
HF Energy	-151.140825
Nuclear repulsion energy	52.875337

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	3535	3357	216.95	27.06	0.27	0.43
2	Σ	2458	2334	1479.94	125.68	0.22	0.37
3	Σ	1380	1310	26.40	1.88	0.03	0.05
4	Π	616	585	0.12	1.90	0.75	0.86
4	Π	595	565	15.12	6.07	0.75	0.86
5	Π	439	417	26.41	0.29	0.75	0.86
5	Π	474i	450i	148.49	8.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.194
H4	0.000	0.000	-2.292

	C1	C2	O3	H4
C1		1.2665	1.1656	2.3198
C2	1.2665		2.4321	1.0533
O3	1.1656	2.4321		3.4854
H4	2.3198	1.0533	3.4854

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

using model chemistry: MP2=FULL/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	-151.684733
Energy at 298.15K
HF Energy	-151.140068
Nuclear repulsion energy	52.515372

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'	3377	3206	52.14	65.85	0.30	0.46
2	A'	2378	2258	1108.24	542.49	0.12	0.22
3	A'	1260	1196	1.54	63.82	0.41	0.58
4	A'	649	616	174.81	22.64	0.03	0.06
5	A'	590	560	60.81	50.25	0.14	0.25
6	A"	544	516	5.54	32.90	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	0.991	-0.804
O3	-0.998	0.642
H4	2.041	-0.615

	C1	C2	O3	H4
C1		1.3084	1.1606	2.1462
C2	1.3084		2.4595	1.0668
O3	1.1606	2.4595		3.2885
H4	2.1462	1.0668	3.2885