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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	-151.885850
Energy at 298.15K
HF Energy	-151.885850
Nuclear repulsion energy	52.399349

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	3470	3322	123.69	48.36	0.23	0.38
2	Σ	2134	2043	305.06	10.56	0.36	0.53
3	Σ	1322	1266	24.59	46.20	0.15	0.26
4	Π	568	544	0.47	0.33	0.75	0.86
4	Π	519	497	5.02	0.71	0.75	0.86
5	Π	384	368	26.71	0.54	0.75	0.86
5	Π	414i	396i	125.29	8.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.314

	C1	C2	O3	H4
C1		1.2662	1.1838	2.3360
C2	1.2662		2.4500	1.0698
O3	1.1838	2.4500		3.5198
H4	2.3360	1.0698	3.5198

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

using model chemistry: wB97X-D/aug-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	-151.888697
Energy at 298.15K
HF Energy	-151.888697
Nuclear repulsion energy	52.252124

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'	3344	3201	39.42	79.53	0.31	0.47
2	A'	2117	2027	403.57	7.89	0.70	0.82
3	A'	1263	1209	4.36	39.76	0.16	0.28
4	A'	579	554	38.69	3.09	0.75	0.86
5	A'	486	465	227.40	1.34	0.11	0.20
6	A"	497	475	2.82	0.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	1.041	-0.733
O3	-1.044	0.581
H4	2.107	-0.549

	C1	C2	O3	H4
C1		1.3028	1.1717	2.1908
C2	1.3028		2.4652	1.0820
O3	1.1717	2.4652		3.3482
H4	2.1908	1.0820	3.3482

Number	Element	Mulliken
1	C	0.014
2	C	0.689
3	O	-0.296
4	H	-0.407

	x	y	z	Total
	0.000	0.000	-2.229	2.229
CHELPG
AIM
ESP

<r²>	36.518
(<r²>)^1/2	6.043

Number	Element	Mulliken
1	C	0.380
2	C	0.160
3	O	-0.241
4	H	-0.299