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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	-151.924051
Energy at 298.15K
HF Energy	-151.924051
Nuclear repulsion energy	52.665025

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	3471	3471	119.06	46.34	0.22	0.36
2	Σ	2115	2115	257.29	4.56	0.69	0.82
3	Σ	1315	1315	21.88	39.09	0.19	0.32
4	Π	572	572	0.20	0.76	0.75	0.86
4	Π	528	528	11.24	1.35	0.75	0.86
5	Π	443	443	23.57	0.41	0.75	0.86
5	Π	342i	342i	131.72	8.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.300

	C1	C2	O3	H4
C1		1.2586	1.1791	2.3208
C2	1.2586		2.4377	1.0621
O3	1.1791	2.4377		3.4998
H4	2.3208	1.0621	3.4998

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

using model chemistry: B3PW91/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	-151.926057
Energy at 298.15K
HF Energy	-151.926057
Nuclear repulsion energy	52.538767

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'	3347	3347	45.41	73.52	0.31	0.47
2	A'	2107	2107	334.27	4.73	0.72	0.84
3	A'	1268	1268	5.69	34.42	0.22	0.36
4	A'	571	571	10.68	4.26	0.74	0.85
5	A'	474	474	227.46	4.44	0.09	0.17
6	A"	506	506	3.49	0.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	1.038	-0.719
O3	-1.041	0.578
H4	2.102	-0.590

	C1	C2	O3	H4
C1		1.2898	1.1688	2.1967
C2	1.2898		2.4503	1.0722
O3	1.1688	2.4503		3.3534
H4	2.1967	1.0722	3.3534

Number	Element	Mulliken
1	C	0.182
2	C	-0.286
3	O	-0.177
4	H	0.281

	x	y	z	Total
	0.000	0.000	-2.077	2.077
CHELPG
AIM
ESP

<r²>	36.160
(<r²>)^1/2	6.013

Number	Element	Mulliken
1	C	0.214
2	C	-0.236
3	O	-0.142
4	H	0.163