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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	-151.153036
Energy at 298.15K
HF Energy	-151.153036
Nuclear repulsion energy	53.439979

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	3598	3269	122.98	57.24	0.26	0.41
2	Σ	2098	1906	202.88	110.86	0.58	0.73
3	Σ	1397	1269	16.44	89.93	0.17	0.28
4	Π	638	579	0.05	0.24	0.75	0.86
4	Π	576	523	7.60	0.00	0.75	0.86
5	Π	392	356	29.74	0.32	0.75	0.86
5	Π	159i	145i	144.57	7.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
C2	0.000	0.000	-1.221
O3	0.000	0.000	1.182
H4	0.000	0.000	-2.273

	C1	C2	O3	H4
C1		1.2448	1.1578	2.2969
C2	1.2448		2.4026	1.0520
O3	1.1578	2.4026		3.4547
H4	2.2969	1.0520	3.4547

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

using model chemistry: HF/aug-cc-pVQZ

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	-151.153405
Energy at 298.15K
HF Energy	-151.153405
Nuclear repulsion energy	53.382662

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'	3518	3196	75.93	67.72	0.34	0.51
2	A'	2158	1961	443.71	73.45	0.48	0.65
3	A'	1358	1234	2.77	58.48	0.17	0.29
4	A'	637	579	8.04	18.94	0.50	0.66
5	A'	283	257	339.79	3.22	0.71	0.83
6	A"	561	510	14.18	23.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.041
C2	0.799	-0.950
O3	-0.827	0.833
H4	1.825	-1.208

	C1	C2	O3	H4
C1		1.2732	1.1446	2.2120
C2	1.2732		2.4127	1.0586
O3	1.1446	2.4127		3.3466
H4	2.2120	1.0586	3.3466

Number	Element	Mulliken
1	C	0.739
2	C	-0.671
3	O	-0.571
4	H	0.504

	x	y	z	Total
	0.000	0.000	-2.231	2.231
CHELPG
AIM
ESP

<r²>	35.584
(<r²>)^1/2	5.965

Number	Element	Mulliken
1	C	0.597
2	C	-0.553
3	O	-0.526
4	H	0.481