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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	-151.493737
Energy at 298.15K
HF Energy	-151.083271
Nuclear repulsion energy	52.499127

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	3578	3344	208.79	44.94	0.23	0.38
2	Σ	2500	2336	1416.83	2.05	0.18	0.30
3	Σ	1428	1335	30.03	1.68	0.06	0.11
4	Π	617	576	2.21	2.69	0.75	0.86
4	Π	597	558	19.30	5.69	0.75	0.86
5	Π	397	371	30.58	0.04	0.75	0.86
5	Π	505i	472i	171.85	5.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
C2	0.000	0.000	-1.246
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.304

	C1	C2	O3	H4
C1		1.2723	1.1767	2.3307
C2	1.2723		2.4491	1.0584
O3	1.1767	2.4491		3.5074
H4	2.3307	1.0584	3.5074

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

using model chemistry: MP2=FULL/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	-151.499609
Energy at 298.15K
HF Energy	-151.080712
Nuclear repulsion energy	52.092377

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'	3399	3176	38.27	87.78	0.22	0.36
2	A'	2463	2302	1055.00	1154.15	0.09	0.16
3	A'	1299	1214	19.28	1007.05	0.35	0.52
4	A'	694	649	161.83	163.27	0.09	0.17
5	A'	616	575	21.47	222.22	0.37	0.54
6	A"	537	502	5.93	138.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.034	-0.770
O3	-1.034	0.600
H4	2.069	-0.484

	C1	C2	O3	H4
C1		1.3204	1.1708	2.1371
C2	1.3204		2.4808	1.0734
O3	1.1708	2.4808		3.2872
H4	2.1371	1.0734	3.2872