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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	-151.936001
Energy at 298.15K
HF Energy	-151.936001
Nuclear repulsion energy	52.820339

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	3467	3467	123.07	48.61	0.23	0.37
2	Σ	2129	2129	308.69	13.30	0.38	0.55
3	Σ	1330	1330	22.87	47.27	0.13	0.23
4	Π	581	581	0.32	0.30	0.75	0.86
4	Π	537	537	10.11	0.71	0.75	0.86
5	Π	461	461	20.36	0.18	0.75	0.86
5	Π	323i	323i	124.52	7.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.234
O3	0.000	0.000	1.196
H4	0.000	0.000	-2.295

	C1	C2	O3	H4
C1		1.2552	1.1752	2.3160
C2	1.2552		2.4303	1.0609
O3	1.1752	2.4303		3.4912
H4	2.3160	1.0609	3.4912

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

using model chemistry: wB97X-D/aug-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	-151.937706
Energy at 298.15K
HF Energy	-151.937706
Nuclear repulsion energy	52.705289

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'	3357	3357	51.41	72.86	0.30	0.47
2	A'	2125	2125	399.02	9.55	0.64	0.78
3	A'	1281	1281	4.71	41.34	0.15	0.25
4	A'	578	578	9.43	3.77	0.69	0.82
5	A'	447	447	253.05	1.41	0.16	0.28
6	A"	511	511	3.81	1.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.043
C2	0.989	-0.779
O3	-0.999	0.642
H4	2.058	-0.724

	C1	C2	O3	H4
C1		1.2857	1.1644	2.1960
C2	1.2857		2.4430	1.0702
O3	1.1644	2.4430		3.3477
H4	2.1960	1.0702	3.3477

Number	Element	Mulliken
1	C	0.565
2	C	-0.495
3	O	-0.394
4	H	0.324

	x	y	z	Total
	0.000	0.000	-2.151	2.151
CHELPG
AIM
ESP

<r²>	36.030
(<r²>)^1/2	6.003

Number	Element	Mulliken
1	C	0.381
2	C	-0.267
3	O	-0.379
4	H	0.265