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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	-151.905174
Energy at 298.15K
HF Energy	-151.905174
Nuclear repulsion energy	52.720822

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	3473	3473	108.30	40.40	0.28	0.43
2	Σ	2149	2149	268.02	2.49	0.65	0.79
3	Σ	1332	1332	24.64	32.39	0.24	0.38
4	Π	588	588	0.31	1.46	0.75	0.86
4	Π	543	543	14.29	1.70	0.75	0.86
5	Π	453	453	25.64	0.40	0.75	0.86
5	Π	330i	330i	155.18	7.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.199
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2571	1.1776	2.3204
C2	1.2571		2.4347	1.0633
O3	1.1776	2.4347		3.4980
H4	2.3204	1.0633	3.4980

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

using model chemistry: wB97X-D/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	-151.906853
Energy at 298.15K
HF Energy	-151.906853
Nuclear repulsion energy	52.599005

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'	3367	3367	42.52	66.96	0.35	0.52
2	A'	2140	2140	359.40	3.16	0.39	0.56
3	A'	1287	1287	6.72	29.20	0.30	0.46
4	A'	578	578	9.53	5.11	0.75	0.86
5	A'	456	456	262.76	6.52	0.11	0.19
6	A"	517	517	5.93	1.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.043
C2	0.995	-0.772
O3	-1.005	0.638
H4	2.067	-0.731

	C1	C2	O3	H4
C1		1.2862	1.1679	2.2066
C2	1.2862		2.4471	1.0722
O3	1.1679	2.4471		3.3626
H4	2.2066	1.0722	3.3626

Number	Element	Mulliken
1	C	0.228
2	C	-0.280
3	O	-0.234
4	H	0.286

	x	y	z	Total
	0.000	0.000	-2.134	2.134
CHELPG
AIM
ESP

<r²>	36.042
(<r²>)^1/2	6.003

Number	Element	Mulliken
1	C	0.271
2	C	-0.338
3	O	-0.216
4	H	0.283