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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	-151.886472
Energy at 298.15K
HF Energy	-151.886472
Nuclear repulsion energy	52.390926

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	3506	3337	128.82	49.29	0.23	0.37
2	Σ	2137	2034	260.49	8.15	0.62	0.76
3	Σ	1330	1265	24.26	41.45	0.19	0.33
4	Π	561	534	0.15	0.79	0.75	0.86
4	Π	522	497	12.38	2.16	0.75	0.86
5	Π	430	409	30.18	1.05	0.75	0.86
5	Π	315i	299i	165.75	15.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.308

	C1	C2	O3	H4
C1		1.2637	1.1870	2.3279
C2	1.2637		2.4507	1.0642
O3	1.1870	2.4507		3.5149
H4	2.3279	1.0642	3.5149

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

using model chemistry: mPW1PW91/6-31+G**

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	-151.888146
Energy at 298.15K
HF Energy	-151.888146
Nuclear repulsion energy	52.279609

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'	3402	3238	53.63	73.81	0.33	0.50
2	A'	2123	2021	343.64	6.99	0.75	0.86
3	A'	1287	1225	7.41	36.29	0.24	0.39
4	A'	543	517	5.44	6.46	0.68	0.81
5	A'	457	435	248.54	6.54	0.14	0.25
6	A"	494	470	2.61	1.57	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.080	-0.661
O3	-1.078	0.523
H4	2.142	-0.513

	C1	C2	O3	H4
C1		1.2921	1.1776	2.2147
C2	1.2921		2.4612	1.0726
O3	1.1776	2.4612		3.3826
H4	2.2147	1.0726	3.3826

Number	Element	Mulliken
1	C	0.056
2	C	0.168
3	O	-0.476
4	H	0.252

	x	y	z	Total
	0.000	0.000	-2.233	2.233
CHELPG
AIM
ESP

<r²>	36.526
(<r²>)^1/2	6.044

Number	Element	Mulliken
1	C	0.188
2	C	-0.035
3	O	-0.361
4	H	0.208