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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	-151.855186
Energy at 298.15K
HF Energy	-151.855186
Nuclear repulsion energy	51.949175

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	3417	3417	104.90	53.71	0.23	0.38
2	Σ	2072	2072	227.52	15.72	0.22	0.35
3	Σ	1264	1264	22.58	46.88	0.13	0.24
4	Π	531	531	1.95	0.14	0.75	0.86
4	Π	483	483	1.68	0.53	0.75	0.86
5	Π	314	314	25.51	0.37	0.75	0.86
5	Π	503i	503i	111.03	6.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.255
O3	0.000	0.000	1.217
H4	0.000	0.000	-2.326

	C1	C2	O3	H4
C1		1.2746	1.1972	2.3463
C2	1.2746		2.4718	1.0717
O3	1.1972	2.4718		3.5435
H4	2.3463	1.0717	3.5435

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

using model chemistry: B97D3/daug-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	-151.860017
Energy at 298.15K
HF Energy	-151.860017
Nuclear repulsion energy	51.747802

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'	3243	3243	16.91	96.14	0.31	0.47
2	A'	2032	2032	281.67	9.11	0.62	0.76
3	A'	1200	1200	6.28	40.12	0.14	0.24
4	A'	603	603	150.39	1.39	0.62	0.77
5	A'	508	508	58.43	1.48	0.60	0.75
6	A"	468	468	0.49	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.062
C2	1.147	-0.585
O3	-1.131	0.417
H4	2.164	-0.198

	C1	C2	O3	H4
C1		1.3167	1.1851	2.1793
C2	1.3167		2.4882	1.0879
O3	1.1851	2.4882		3.3513
H4	2.1793	1.0879	3.3513

Number	Element	Mulliken
1	C	0.603
2	C	0.100
3	O	-0.164
4	H	-0.539

	x	y	z	Total
	0.000	0.000	-2.085	2.085
CHELPG
AIM
ESP

<r²>	36.983
(<r²>)^1/2	6.081

Number	Element	Mulliken
1	C	0.916
2	C	0.012
3	O	-0.232
4	H	-0.696