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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	-151.997277
Energy at 298.15K
HF Energy	-151.997277
Nuclear repulsion energy	52.547440

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	3456	3456	110.02	49.11	0.23	0.38
2	Σ	2082	2082	227.43	5.29	0.62	0.77
3	Σ	1297	1297	21.91	40.56	0.17	0.29
4	Π	564	564	1.05	0.50	0.75	0.86
4	Π	514	514	5.58	0.83	0.75	0.86
5	Π	420	420	25.05	0.34	0.75	0.86
5	Π	400i	400i	120.42	6.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.240
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.301

	C1	C2	O3	H4
C1		1.2589	1.1842	2.3204
C2	1.2589		2.4430	1.0615
O3	1.1842	2.4430		3.5046
H4	2.3204	1.0615	3.5046

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

using model chemistry: TPSSh/cc-pVQZ

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	-152.000266
Energy at 298.15K
HF Energy	-152.000266
Nuclear repulsion energy	52.379262

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'	3309	3309	30.45	83.33	0.32	0.48
2	A'	2068	2068	302.69	5.64	0.71	0.83
3	A'	1240	1240	5.87	34.10	0.20	0.33
4	A'	572	572	56.33	4.38	0.66	0.80
5	A'	515	515	178.48	1.81	0.10	0.17
6	A"	496	496	1.70	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.098	-0.636
O3	-1.091	0.483
H4	2.139	-0.374

	C1	C2	O3	H4
C1		1.2965	1.1720	2.1820
C2	1.2965		2.4578	1.0738
O3	1.1720	2.4578		3.3421
H4	2.1820	1.0738	3.3421

Number	Element	Mulliken
1	C	0.347
2	C	-0.344
3	O	-0.249
4	H	0.247

	x	y	z	Total
	0.000	0.000	-2.071	2.071
CHELPG
AIM
ESP

<r²>	36.257
(<r²>)^1/2	6.021

Number	Element	Mulliken
1	C	0.311
2	C	-0.318
3	O	-0.224
4	H	0.231