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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	-151.293500
Energy at 298.15K
HF Energy	-151.035705
Nuclear repulsion energy	52.017119

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	3527	3404	133.12	110.94	0.26	0.41
2	Σ	2003	1934	499.31	972.83	0.35	0.52
3	Σ	1564	1510	13.58	264.39	0.29	0.45
4	Π	668	645	2.18	0.00	0.75	0.86
4	Π	623	601	33.69	0.61	0.75	0.86
5	Π	547	528	20.40	1.52	0.75	0.86
5	Π	135	131	285.83	5.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.255
O3	0.000	0.000	1.215
H4	0.000	0.000	-2.322

	C1	C2	O3	H4
C1		1.2769	1.1932	2.3440
C2	1.2769		2.4701	1.0671
O3	1.1932	2.4701		3.5372
H4	2.3440	1.0671	3.5372

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

using model chemistry: MP2/SDD

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	-151.294471
Energy at 298.15K
HF Energy	-151.015075
Nuclear repulsion energy	51.280038

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'	3278	3164	5581.50	981364.70	0.30	0.46
2	A'	3051	2945	1595.74	348745.50	0.31	0.48
3	A'	1514	1461	3034.97	295739.80	0.34	0.50
4	A'	826	797	81.43	3102.74	0.13	0.23
5	A'	762	736	222.48	18655.10	0.44	0.61
6	A"	631	609	0.80	18938.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.037
C2	0.222	-1.316
O3	-0.328	1.162
H4	1.287	-1.618

	C1	C2	O3	H4
C1		1.3715	1.1715	2.0961
C2	1.3715		2.5384	1.1061
O3	1.1715	2.5384		3.2143
H4	2.0961	1.1061	3.2143