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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	-151.503414
Energy at 298.15K
HF Energy	-151.095965
Nuclear repulsion energy	52.295516

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	3532	3357	223.90	37.47	0.27	0.42
2	Σ	2469	2347	1458.29	38.44	0.28	0.43
3	Σ	1403	1334	21.47	0.81	0.01	0.02
4	Π	621	591	0.87	2.59	0.75	0.86
4	Π	595	566	15.35	6.38	0.75	0.86
5	Π	416	395	28.93	0.09	0.75	0.86
5	Π	501i	476i	160.84	5.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.032
C2	0.000	0.000	-1.253
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.325

	C1	C2	O3	H4
C1		1.2856	1.1738	2.3570
C2	1.2856		2.4594	1.0714
O3	1.1738	2.4594		3.5308
H4	2.3570	1.0714	3.5308

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

using model chemistry: MP2=FULL/cc-pVDZ

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	-151.510965
Energy at 298.15K
HF Energy	-151.094960
Nuclear repulsion energy	51.815653

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'	3329	3164	31.23	92.22	0.23	0.38
2	A'	2380	2262	1010.78	809.81	0.14	0.24
3	A'	1227	1167	1.72	199.11	0.37	0.54
4	A'	735	698	164.31	194.10	0.17	0.29
5	A'	596	566	11.52	119.25	0.27	0.43
6	A"	525	499	6.78	33.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.007	-0.824
O3	-1.013	0.642
H4	2.060	-0.545

	C1	C2	O3	H4
C1		1.3385	1.1690	2.1468
C2	1.3385		2.4955	1.0901
O3	1.1690	2.4955		3.2943
H4	2.1468	1.0901	3.2943