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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	-151.760267
Energy at 298.15K
HF Energy	-151.760267
Nuclear repulsion energy	51.806675

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	3418	3379	117.60	52.05	0.22	0.37
2	Σ	2074	2050	213.14	7.62	0.33	0.50
3	Σ	1270	1256	22.88	40.49	0.20	0.33
4	Π	532	526	0.95	0.64	0.75	0.86
4	Π	496	490	9.75	2.56	0.75	0.86
5	Π	412	407	29.49	1.12	0.75	0.86
5	Π	389i	385i	153.62	16.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.257
O3	0.000	0.000	1.221
H4	0.000	0.000	-2.330

	C1	C2	O3	H4
C1		1.2752	1.2031	2.3477
C2	1.2752		2.4783	1.0725
O3	1.2031	2.4783		3.5508
H4	2.3477	1.0725	3.5508

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

using model chemistry: PBEPBEultrafine/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	-151.763281
Energy at 298.15K
HF Energy	-151.763281
Nuclear repulsion energy	51.659557

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'	3276	3238	31.83	85.54	0.33	0.50
2	A'	2041	2017	263.29	5.77	0.70	0.82
3	A'	1221	1207	7.49	35.74	0.23	0.37
4	A'	530	524	176.05	7.52	0.22	0.36
5	A'	507	501	34.48	3.73	0.56	0.72
6	A"	465	460	0.45	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.165	-0.539
O3	-1.148	0.384
H4	2.192	-0.191

	C1	C2	O3	H4
C1		1.3092	1.1930	2.2059
C2	1.3092		2.4901	1.0845
O3	1.1930	2.4901		3.3885
H4	2.2059	1.0845	3.3885

Number	Element	Mulliken
1	C	0.070
2	C	0.171
3	O	-0.464
4	H	0.223

	x	y	z	Total
	0.000	0.000	-2.123	2.123
CHELPG
AIM
ESP

<r²>	37.186
(<r²>)^1/2	6.098

Number	Element	Mulliken
1	C	0.214
2	C	-0.080
3	O	-0.329
4	H	0.195