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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	-151.866878
Energy at 298.15K
HF Energy	-151.699259
Nuclear repulsion energy	52.556572

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	3490	3348	127.57	39.24	0.28	0.43
2	Σ	2132	2046	293.89	2.46	0.07	0.13
3	Σ	1301	1248	22.90	29.45	0.20	0.33
4	Π	569	546	0.20	1.06	0.75	0.86
4	Π	527	506	9.30	1.59	0.75	0.86
5	Π	438	420	24.42	0.27	0.75	0.86
5	Π	397i	381i	127.77	6.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.240
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2601	1.1833	2.3188
C2	1.2601		2.4434	1.0586
O3	1.1833	2.4434		3.5021
H4	2.3188	1.0586	3.5021

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

using model chemistry: B2PLYP/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	-151.869717
Energy at 298.15K
HF Energy	-151.700096
Nuclear repulsion energy	52.370825

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'	3353	3217	39.56	75.59	0.34	0.51
2	A'	2105	2020	354.49	0.89	0.24	0.39
3	A'	1241	1190	5.68	30.55	0.24	0.39
4	A'	572	549	44.77	6.02	0.55	0.71
5	A'	515	494	202.24	3.88	0.04	0.07
6	A"	505	485	2.77	0.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.083	-0.661
O3	-1.079	0.511
H4	2.128	-0.431

	C1	C2	O3	H4
C1		1.2962	1.1728	2.1823
C2	1.2962		2.4594	1.0700
O3	1.1728	2.4594		3.3426
H4	2.1823	1.0700	3.3426

Number	Element	Mulliken
1	C	0.192
2	C	-0.233
3	O	-0.159
4	H	0.200

	x	y	z	Total
	0.000	0.000	-2.082	2.082
CHELPG
AIM
ESP

<r²>	36.318
(<r²>)^1/2	6.026

Number	Element	Mulliken
1	C	0.250
2	C	-0.332
3	O	-0.124
4	H	0.206