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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	-151.916285
Energy at 298.15K
HF Energy	-151.916285
Nuclear repulsion energy	52.694141

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	3463	3315	120.25	48.42	0.23	0.37
2	Σ	2119	2028	269.53	10.02	0.44	0.61
3	Σ	1318	1261	21.55	44.58	0.14	0.25
4	Π	576	551	0.45	0.20	0.75	0.86
4	Π	534	511	9.16	0.67	0.75	0.86
5	Π	435	417	22.67	0.33	0.75	0.86
5	Π	354i	338i	121.65	7.08	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		1.2579	1.1784	2.3201
C2	1.2579		2.4363	1.0622
O3	1.1784	2.4363		3.4984
H4	2.3201	1.0622	3.4984

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-151.918386
Energy at 298.15K
HF Energy	-151.918386
Nuclear repulsion energy	52.565289

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'	3341	3198	46.16	72.18	0.31	0.48
2	A'	2111	2020	345.96	7.83	0.72	0.83
3	A'	1268	1214	5.42	38.28	0.16	0.28
4	A'	573	548	11.93	3.33	0.72	0.84
5	A'	479	458	227.20	1.41	0.12	0.22
6	A"	508	486	2.93	0.81	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	1.033	-0.725
O3	-1.037	0.584
H4	2.098	-0.599

	C1	C2	O3	H4
C1		1.2895	1.1679	2.1949
C2	1.2895		2.4492	1.0723
O3	1.1679	2.4492		3.3505
H4	2.1949	1.0723	3.3505

Number	Element	Mulliken
1	C	0.577
2	C	-0.175
3	O	-0.640
4	H	0.237

	x	y	z	Total
	0.000	0.000	-2.131	2.131
CHELPG
AIM
ESP

<r²>	36.184
(<r²>)^1/2	6.015

Number	Element	Mulliken
1	C	0.715
2	C	-0.341
3	O	-0.574
4	H	0.200