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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	-151.970024
Energy at 298.15K
HF Energy	-151.970024
Nuclear repulsion energy	52.456610

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	3471	3471	112.62	45.35	0.27	0.43
2	Σ	2098	2098	210.45	2.17	0.70	0.82
3	Σ	1299	1299	23.60	32.97	0.23	0.38
4	Π	572	572	0.09	1.18	0.75	0.86
4	Π	521	521	7.79	1.47	0.75	0.86
5	Π	425	425	25.98	0.40	0.75	0.86
5	Π	376i	376i	139.37	7.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.205
H4	0.000	0.000	-2.304

	C1	C2	O3	H4
C1		1.2608	1.1865	2.3233
C2	1.2608		2.4473	1.0625
O3	1.1865	2.4473		3.5099
H4	2.3233	1.0625	3.5099

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

using model chemistry: TPSSh/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	-151.972641
Energy at 298.15K
HF Energy	-151.972641
Nuclear repulsion energy	52.278140

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'	3323	3323	30.26	82.26	0.35	0.52
2	A'	2081	2081	285.89	3.61	0.44	0.61
3	A'	1243	1243	7.40	28.83	0.29	0.44
4	A'	559	559	18.04	5.95	0.65	0.79
5	A'	506	506	220.14	6.52	0.12	0.22
6	A"	498	498	2.59	0.77	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.101	-0.634
O3	-1.094	0.484
H4	2.146	-0.384

	C1	C2	O3	H4
C1		1.2973	1.1753	2.1902
C2	1.2973		2.4623	1.0749
O3	1.1753	2.4623		3.3540
H4	2.1902	1.0749	3.3540

Number	Element	Mulliken
1	C	0.226
2	C	-0.138
3	O	-0.240
4	H	0.151

	x	y	z	Total
	0.000	0.000	-2.024	2.024
CHELPG
AIM
ESP

<r²>	36.265
(<r²>)^1/2	6.022

Number	Element	Mulliken
1	C	0.249
2	C	-0.209
3	O	-0.218
4	H	0.178