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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	-151.647425
Energy at 298.15K
HF Energy	-151.142101
Nuclear repulsion energy	52.696849

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	3507	3342	228.19	34.68	0.21	0.35
2	Σ	2449	2334	1710.45	192.43	0.13	0.22
3	Σ	1372	1308	25.96	8.17	0.06	0.12
4	Π	607	578	0.06	0.79	0.75	0.86
4	Π	584	557	11.53	4.93	0.75	0.86
5	Π	428	408	25.08	0.24	0.75	0.86
5	Π	491i	467i	137.76	9.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.302

	C1	C2	O3	H4
C1		1.2718	1.1685	2.3308
C2	1.2718		2.4402	1.0590
O3	1.1685	2.4402		3.4993
H4	2.3308	1.0590	3.4993

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

using model chemistry: MP2/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	-151.653346
Energy at 298.15K
HF Energy	-151.141020
Nuclear repulsion energy	52.276281

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'	3328	3171	46.57	79.28	0.21	0.35
2	A'	2348	2237	1177.58	748.80	0.11	0.20
3	A'	1233	1175	1.28	84.38	0.50	0.66
4	A'	681	649	195.29	52.73	0.13	0.24
5	A'	588	560	23.06	70.61	0.22	0.37
6	A"	529	504	3.98	28.14	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.008	-0.797
O3	-1.013	0.626
H4	2.054	-0.551

	C1	C2	O3	H4
C1		1.3187	1.1637	2.1413
C2	1.3187		2.4717	1.0748
O3	1.1637	2.4717		3.2853
H4	2.1413	1.0748	3.2853