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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	-151.770768
Energy at 298.15K
HF Energy	-151.770768
Nuclear repulsion energy	52.373499

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	3478	3478	128.22	51.60	0.23	0.37
2	Σ	2133	2133	266.81	14.09	0.36	0.53
3	Σ	1319	1319	23.35	47.50	0.13	0.23
4	Π	564	564	0.82	0.24	0.75	0.86
4	Π	513	513	4.06	0.53	0.75	0.86
5	Π	359	359	26.32	0.28	0.75	0.86
5	Π	429i	429i	117.62	6.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.314

	C1	C2	O3	H4
C1		1.2672	1.1843	2.3362
C2	1.2672		2.4515	1.0690
O3	1.1843	2.4515		3.5205
H4	2.3362	1.0690	3.5205

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

using model chemistry: PBE1PBE/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	-151.773758
Energy at 298.15K
HF Energy	-151.773758
Nuclear repulsion energy	52.222884

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'	3346	3346	40.64	83.53	0.30	0.46
2	A'	2117	2117	358.45	9.42	0.68	0.81
3	A'	1262	1262	4.96	40.37	0.14	0.25
4	A'	575	575	39.48	2.86	0.75	0.86
5	A'	496	496	204.29	0.87	0.19	0.32
6	A"	496	496	2.01	0.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.066	-0.698
O3	-1.065	0.544
H4	2.126	-0.483

	C1	C2	O3	H4
C1		1.3033	1.1728	2.1919
C2	1.3033		2.4660	1.0816
O3	1.1728	2.4660		3.3515
H4	2.1919	1.0816	3.3515

Number	Element	Mulliken
1	C	0.721
2	C	-0.059
3	O	-0.229
4	H	-0.433

	x	y	z	Total
	0.000	0.000	-2.145	2.145
CHELPG
AIM
ESP

<r²>	36.560
(<r²>)^1/2	6.047

Number	Element	Mulliken
1	C	1.014
2	C	-0.167
3	O	-0.253
4	H	-0.594