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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	-151.920155
Energy at 298.15K
HF Energy	-151.920155
Nuclear repulsion energy	52.777243

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	3479	3325	132.41	47.94	0.24	0.38
2	Σ	2134	2040	349.75	13.38	0.26	0.41
3	Σ	1338	1278	26.41	46.50	0.13	0.23
4	Π	584	558	0.26	0.26	0.75	0.86
4	Π	535	511	8.50	0.60	0.75	0.86
5	Π	462	442	19.56	0.23	0.75	0.86
5	Π	247i	236i	120.29	6.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.235
O3	0.000	0.000	1.197
H4	0.000	0.000	-2.296

	C1	C2	O3	H4
C1		1.2564	1.1762	2.3168
C2	1.2564		2.4326	1.0604
O3	1.1762	2.4326		3.4930
H4	2.3168	1.0604	3.4930

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-151.921226
Energy at 298.15K
HF Energy	-151.921226
Nuclear repulsion energy	52.687050

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'	3387	3237	66.95	68.08	0.31	0.48
2	A'	2128	2034	449.67	9.28	0.46	0.63
3	A'	1297	1239	6.46	41.79	0.16	0.27
4	A'	581	555	4.54	4.00	0.63	0.77
5	A'	399	381	257.93	1.91	0.22	0.35
6	A"	519	496	4.18	1.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.042
C2	0.977	-0.790
O3	-0.988	0.661
H4	2.045	-0.798

	C1	C2	O3	H4
C1		1.2836	1.1661	2.2108
C2	1.2836		2.4431	1.0682
O3	1.1661	2.4431		3.3659
H4	2.2108	1.0682	3.3659

Number	Element	Mulliken
1	C	0.660
2	C	-0.610
3	O	-0.475
4	H	0.425

	x	y	z	Total
	0.000	0.000	-2.268	2.268
CHELPG
AIM
ESP

<r²>	36.186
(<r²>)^1/2	6.015

Number	Element	Mulliken
1	C	0.552
2	C	-0.648
3	O	-0.339
4	H	0.436