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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	-151.131779
Energy at 298.15K
HF Energy	-151.131779
Nuclear repulsion energy	53.549624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3610	3279	196.37
2	Σ	2345	2130	890.66
3	Σ	1415	1285	15.79
4	Π	662	602	0.92
4	Π	622	565	13.32
5	Π	321	292	38.82
5	Π	299i	272i	163.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.032
C2	0.000	0.000	-1.223
O3	0.000	0.000	1.178
H4	0.000	0.000	-2.275

	C1	C2	O3	H4
C1		1.2548	1.1459	2.3067
C2	1.2548		2.4007	1.0519
O3	1.1459	2.4007		3.4527
H4	2.3067	1.0519	3.4527

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

using model chemistry: ROHF/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	-151.133888
Energy at 298.15K
HF Energy	-151.133888
Nuclear repulsion energy	53.332656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3146	61.29
2	A'	2322	2110	973.28
3	A'	1312	1192	0.16
4	A'	676	614	58.92
5	A'	456	414	368.96
6	A"	591	537	20.43

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	0.687	-1.055
O3	-0.733	0.910
H4	1.737	-1.230

	C1	C2	O3	H4
C1		1.2987	1.1322	2.1556
C2	1.2987		2.4244	1.0641
O3	1.1322	2.4244		3.2676
H4	2.1556	1.0641	3.2676

Number	Element	Mulliken
1	C	0.762
2	C	-0.238
3	O	-0.788
4	H	0.263

	x	y	z	Total
	0.000	0.000	-2.454	2.454
CHELPG
AIM
ESP

<r²>	35.642
(<r²>)^1/2	5.970

Number	Element	Mulliken
1	C	0.936
2	C	-0.456
3	O	-0.698
4	H	0.219