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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	-151.959926
Energy at 298.15K
HF Energy	-151.959926
Nuclear repulsion energy	52.147197

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	3387	3387	107.28	51.74	0.24	0.38
2	Σ	2025	2025	216.17	14.70	0.20	0.33
3	Σ	1256	1256	23.86	45.98	0.14	0.25
4	Π	537	537	1.74	0.13	0.75	0.86
4	Π	492	492	6.57	0.77	0.75	0.86
5	Π	436	436	20.76	0.24	0.75	0.86
5	Π	411i	411i	109.70	6.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.213
H4	0.000	0.000	-2.314

	C1	C2	O3	H4
C1		1.2646	1.1969	2.3303
C2	1.2646		2.4615	1.0657
O3	1.1969	2.4615		3.5272
H4	2.3303	1.0657	3.5272

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

using model chemistry: BLYP/daug-cc-pVTZ

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	-151.963015
Energy at 298.15K
HF Energy	-151.963015
Nuclear repulsion energy	51.989980

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'	3242	3242	28.37	87.36	0.30	0.47
2	A'	1996	1996	267.53	9.14	0.55	0.71
3	A'	1207	1207	7.56	40.82	0.14	0.25
4	A'	555	555	95.84	2.19	0.69	0.82
5	A'	509	509	113.57	1.04	0.39	0.56
6	A"	476	476	0.65	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.145	-0.562
O3	-1.130	0.411
H4	2.172	-0.234

	C1	C2	O3	H4
C1		1.3004	1.1855	2.1911
C2	1.3004		2.4750	1.0781
O3	1.1855	2.4750		3.3650
H4	2.1911	1.0781	3.3650

Number	Element	Mulliken
1	C	0.458
2	C	-0.309
3	O	-0.850
4	H	0.701

	x	y	z	Total
	0.000	0.000	-2.078	2.078
CHELPG
AIM
ESP

<r²>	36.875
(<r²>)^1/2	6.073

Number	Element	Mulliken
1	C	0.470
2	C	-0.542
3	O	-0.639
4	H	0.712