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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	-151.990630
Energy at 298.15K
HF Energy	-151.990630
Nuclear repulsion energy	52.637209

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	3467	3467	118.52	46.01	0.23	0.37
2	Σ	2090	2090	246.04	4.34	0.69	0.82
3	Σ	1309	1309	24.23	39.24	0.19	0.32
4	Π	569	569	0.18	0.83	0.75	0.86
4	Π	526	526	14.06	1.59	0.75	0.86
5	Π	461	461	20.79	0.31	0.75	0.86
5	Π	341i	341i	133.60	8.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.201
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2569	1.1819	2.3175
C2	1.2569		2.4388	1.0606
O3	1.1819	2.4388		3.4994
H4	2.3175	1.0606	3.4994

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-151.992621
Energy at 298.15K
HF Energy	-151.992621
Nuclear repulsion energy	52.511985

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'	3343	3343	44.73	74.48	0.31	0.47
2	A'	2081	2081	326.13	4.55	0.72	0.84
3	A'	1264	1264	6.69	34.69	0.22	0.36
4	A'	567	567	11.75	4.24	0.73	0.84
5	A'	477	477	228.62	4.47	0.09	0.17
6	A"	505	505	3.15	0.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.054	-0.695
O3	-1.055	0.555
H4	2.114	-0.546

	C1	C2	O3	H4
C1		1.2883	1.1711	2.1955
C2	1.2883		2.4513	1.0707
O3	1.1711	2.4513		3.3547
H4	2.1955	1.0707	3.3547

Number	Element	Mulliken
1	C	0.140
2	C	-0.255
3	O	-0.178
4	H	0.293

	x	y	z	Total
	0.000	0.000	-2.109	2.109
CHELPG
AIM
ESP

<r²>	36.285
(<r²>)^1/2	6.024

Number	Element	Mulliken
1	C	0.238
2	C	-0.266
3	O	-0.145
4	H	0.173