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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	-151.807061
Energy at 298.15K
HF Energy	-151.807061
Nuclear repulsion energy	52.709322

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	3476	3342	123.67	49.63	0.23	0.37
2	Σ	2125	2043	271.38	12.60	0.43	0.60
3	Σ	1325	1274	22.21	46.85	0.13	0.24
4	Π	576	554	0.57	0.23	0.75	0.86
4	Π	531	511	8.68	0.60	0.75	0.86
5	Π	440	423	21.62	0.18	0.75	0.86
5	Π	340i	327i	119.07	6.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.199
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2576	1.1779	2.3197
C2	1.2576		2.4356	1.0621
O3	1.1779	2.4356		3.4976
H4	2.3197	1.0621	3.4976

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

using model chemistry: PBE1PBE/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	-151.808939
Energy at 298.15K
HF Energy	-151.808939
Nuclear repulsion energy	52.586747

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'	3358	3229	50.09	75.08	0.30	0.46
2	A'	2118	2036	355.20	9.56	0.69	0.81
3	A'	1277	1228	5.48	40.37	0.15	0.26
4	A'	575	553	7.77	3.49	0.70	0.82
5	A'	457	440	233.91	1.22	0.18	0.31
6	A"	509	490	2.94	0.94	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.028	-0.731
O3	-1.033	0.591
H4	2.094	-0.621

	C1	C2	O3	H4
C1		1.2884	1.1675	2.1980
C2	1.2884		2.4479	1.0719
O3	1.1675	2.4479		3.3537
H4	2.1980	1.0719	3.3537

Number	Element	Mulliken
1	C	0.420
2	C	-0.565
3	O	-0.354
4	H	0.499

	x	y	z	Total
	0.000	0.000	-2.125	2.125
CHELPG
AIM
ESP

<r²>	36.187
(<r²>)^1/2	6.016

Number	Element	Mulliken
1	C	0.256
2	C	-0.468
3	O	-0.232
4	H	0.444