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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	-151.762513
Energy at 298.15K
HF Energy	-151.762513
Nuclear repulsion energy	52.391025

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	3510	3350	120.87	47.60	0.22	0.36
2	Σ	2155	2056	194.23	2.80	0.42	0.59
3	Σ	1334	1273	22.44	31.11	0.25	0.40
4	Π	567	541	0.29	1.88	0.75	0.86
4	Π	520	496	10.96	1.28	0.75	0.86
5	Π	424	404	25.46	0.00	0.75	0.86
5	Π	342i	326i	140.71	3.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
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		1.2628	1.1877	2.3270
C2	1.2628		2.4505	1.0642
O3	1.1877	2.4505		3.5146
H4	2.3270	1.0642	3.5146

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

using model chemistry: HSEh1PBE/6-31G**

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	-151.764348
Energy at 298.15K
HF Energy	-151.764348
Nuclear repulsion energy	52.274485

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'	3401	3246	46.59	73.67	0.30	0.46
2	A'	2138	2041	272.99	3.62	0.26	0.41
3	A'	1291	1232	7.31	28.08	0.31	0.47
4	A'	551	526	6.87	4.33	0.74	0.85
5	A'	470	449	225.65	7.80	0.21	0.34
6	A"	499	476	4.26	1.14	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.089	-0.646
O3	-1.085	0.508
H4	2.148	-0.477

	C1	C2	O3	H4
C1		1.2915	1.1783	2.2119
C2	1.2915		2.4611	1.0733
O3	1.1783	2.4611		3.3803
H4	2.2119	1.0733	3.3803

Number	Element	Mulliken
1	C	0.292
2	C	-0.123
3	O	-0.384
4	H	0.214

	x	y	z	Total
	0.000	0.000	-2.130	2.130
CHELPG
AIM
ESP

<r²>	36.154
(<r²>)^1/2	6.013

Number	Element	Mulliken
1	C	0.393
2	C	-0.228
3	O	-0.357
4	H	0.192