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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	-151.966078
Energy at 298.15K
HF Energy	-151.966078
Nuclear repulsion energy	52.575718

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	3466	3350	102.85	43.33	0.28	0.44
2	Σ	2105	2034	215.57	2.27	0.67	0.80
3	Σ	1310	1266	25.45	32.25	0.24	0.39
4	Π	578	558	0.10	1.40	0.75	0.86
4	Π	533	515	12.77	1.64	0.75	0.86
5	Π	443	428	24.50	0.29	0.75	0.86
5	Π	365i	352i	147.35	6.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.239
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.301

	C1	C2	O3	H4
C1		1.2577	1.1836	2.3203
C2	1.2577		2.4413	1.0626
O3	1.1836	2.4413		3.5039
H4	2.3203	1.0626	3.5039

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

using model chemistry: B3LYPultrafine/6-311G*

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	-151.968256
Energy at 298.15K
HF Energy	-151.968256
Nuclear repulsion energy	52.436317

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	3230	33.70	74.75	0.35	0.52
2	A'	2091	2020	297.47	3.29	0.44	0.61
3	A'	1264	1221	7.91	28.71	0.29	0.44
4	A'	567	548	11.71	4.92	0.71	0.83
5	A'	494	478	236.18	6.33	0.12	0.22
6	A"	508	491	3.89	0.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.058	-0.691
O3	-1.059	0.551
H4	2.120	-0.536

	C1	C2	O3	H4
C1		1.2894	1.1732	2.1986
C2	1.2894		2.4545	1.0728
O3	1.1732	2.4545		3.3598
H4	2.1986	1.0728	3.3598

Number	Element	Mulliken
1	C	0.188
2	C	-0.242
3	O	-0.218
4	H	0.272

	x	y	z	Total
	0.000	0.000	-2.093	2.093
CHELPG
AIM
ESP

<r²>	36.211
(<r²>)^1/2	6.018

Number	Element	Mulliken
1	C	0.239
2	C	-0.303
3	O	-0.200
4	H	0.265