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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	-151.473509
Energy at 298.15K
HF Energy	-151.080933
Nuclear repulsion energy	52.451191

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	3554	3351	211.02	45.22	0.24	0.39
2	Σ	2499	2356	1420.85	0.71	0.10	0.18
3	Σ	1431	1350	31.64	1.76	0.06	0.11
4	Π	612	577	1.77	2.59	0.75	0.86
4	Π	590	557	17.76	5.64	0.75	0.86
5	Π	379	358	35.44	0.10	0.75	0.86
5	Π	529i	499i	181.25	6.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.310

	C1	C2	O3	H4
C1		1.2730	1.1775	2.3364
C2	1.2730		2.4505	1.0634
O3	1.1775	2.4505		3.5139
H4	2.3364	1.0634	3.5139

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

using model chemistry: MP2/6-31G*

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	-151.479346
Energy at 298.15K
HF Energy	-151.078539
Nuclear repulsion energy	52.047538

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'	3369	3177	42.53	84.27	0.27	0.43
2	A'	2471	2330	1051.70	1277.71	0.08	0.16
3	A'	1312	1237	28.07	1366.66	0.35	0.52
4	A'	686	647	160.69	149.75	0.09	0.16
5	A'	618	583	30.16	258.97	0.40	0.57
6	A"	536	505	4.75	168.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.028	-0.777
O3	-1.030	0.609
H4	2.073	-0.512

	C1	C2	O3	H4
C1		1.3206	1.1716	2.1482
C2	1.3206		2.4818	1.0780
O3	1.1716	2.4818		3.2996
H4	2.1482	1.0780	3.2996