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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	-151.540365
Energy at 298.15K
HF Energy	-151.119279
Nuclear repulsion energy	52.666265

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	3515	3340	209.32	33.35	0.29	0.45
2	Σ	2467	2344	1444.31	44.23	0.23	0.37
3	Σ	1391	1322	23.53	1.40	0.02	0.03
4	Π	629	598	0.82	2.10	0.75	0.86
4	Π	606	576	16.44	6.24	0.75	0.86
5	Π	399	379	34.20	0.58	0.75	0.86
5	Π	519i	493i	182.54	10.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.030
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.306

	C1	C2	O3	H4
C1		1.2737	1.1678	2.3365
C2	1.2737		2.4415	1.0628
O3	1.1678	2.4415		3.5042
H4	2.3365	1.0628	3.5042

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

using model chemistry: MP2/6-311G*

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	-151.546416
Energy at 298.15K
HF Energy	-151.118100
Nuclear repulsion energy	52.232143

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'	3335	3169	39.45	76.38	0.30	0.46
2	A'	2401	2282	1062.10	768.66	0.10	0.19
3	A'	1251	1189	3.13	290.73	0.36	0.53
4	A'	689	655	200.58	103.83	0.09	0.17
5	A'	607	577	10.86	105.08	0.28	0.44
6	A"	542	515	6.10	54.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	0.964	-0.852
O3	-0.976	0.683
H4	2.027	-0.668

	C1	C2	O3	H4
C1		1.3219	1.1625	2.1510
C2	1.3219		2.4744	1.0782
O3	1.1625	2.4744		3.2933
H4	2.1510	1.0782	3.2933