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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	-27.298817
Energy at 298.15K
HF Energy	-27.068356
Nuclear repulsion energy	25.886320

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	3506	3388	172.25	121.71	0.36	0.53
2	Σ	2059	1990	715.13	1076.11	0.37	0.54
3	Σ	1626	1571	15.69	486.66	0.29	0.45
4	Π	679	656	1.18	1.00	0.75	0.86
4	Π	584	565	15.67	0.15	0.75	0.86
5	Π	561	542	44.68	7.03	0.75	0.86
5	Π	195	188	335.68	17.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
C2	0.000	0.000	-1.276
O3	0.000	0.000	1.229
H4	0.000	0.000	-2.349

	C1	C2	O3	H4
C1		1.3038	1.2013	2.3769
C2	1.3038		2.5051	1.0731
O3	1.2013	2.5051		3.5782
H4	2.3769	1.0731	3.5782

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

using model chemistry: MP2/CEP-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	-27.307136
Energy at 298.15K
HF Energy	-27.051720
Nuclear repulsion energy	25.435676

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'	3345	3232	9104.55	3282347.00	0.34	0.51
2	A'	2996	2895	981.72	479028.10	0.35	0.52
3	A'	1542	1490	3726.97	685164.30	0.35	0.52
4	A'	943	911	80.25	9751.30	0.34	0.50
5	A'	736	712	216.10	33147.54	0.35	0.52
6	A"	449	434	16.50	1887.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.048
C2	0.467	-1.295
O3	-0.549	1.099
H4	1.587	-1.307

	C1	C2	O3	H4
C1		1.4222	1.1860	2.0869
C2	1.4222		2.6012	1.1200
O3	1.1860	2.6012		3.2177
H4	2.0869	1.1200	3.2177