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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	-151.901104
Energy at 298.15K
HF Energy	-151.901104
Nuclear repulsion energy	52.391401

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	3490	3344	124.18	50.94	0.23	0.37
2	Σ	2132	2043	271.40	11.51	0.41	0.59
3	Σ	1320	1265	23.77	46.20	0.14	0.25
4	Π	564	541	0.67	0.28	0.75	0.86
4	Π	515	494	4.55	0.64	0.75	0.86
5	Π	358	343	26.67	0.45	0.75	0.86
5	Π	428i	410i	120.25	7.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.313

	C1	C2	O3	H4
C1		1.2666	1.1841	2.3350
C2	1.2666		2.4507	1.0684
O3	1.1841	2.4507		3.5191
H4	2.3350	1.0684	3.5191

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-151.904137
Energy at 298.15K
HF Energy	-151.904137
Nuclear repulsion energy	52.240125

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'	3352	3212	38.96	83.17	0.30	0.47
2	A'	2115	2027	363.18	8.74	0.72	0.84
3	A'	1262	1209	5.05	39.14	0.16	0.27
4	A'	575	551	43.00	3.03	0.75	0.86
5	A'	499	478	203.39	1.24	0.15	0.26
6	A"	495	474	2.14	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.065	-0.698
O3	-1.064	0.544
H4	2.124	-0.482

	C1	C2	O3	H4
C1		1.3030	1.1724	2.1907
C2	1.3030		2.4652	1.0809
O3	1.1724	2.4652		3.3499
H4	2.1907	1.0809	3.3499

Number	Element	Mulliken
1	C	0.041
2	C	0.686
3	O	-0.325
4	H	-0.402

	x	y	z	Total
	0.000	0.000	-2.178	2.178
CHELPG
AIM
ESP

<r²>	36.526
(<r²>)^1/2	6.044

Number	Element	Mulliken
1	C	0.407
2	C	0.132
3	O	-0.268
4	H	-0.271