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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	-151.148084
Energy at 298.15K
HF Energy	-151.148084
Nuclear repulsion energy	53.402442

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	3601	3264	123.16	55.89	0.25	0.40
2	Σ	2098	1902	192.48	110.92	0.44	0.61
3	Σ	1397	1266	16.54	80.81	0.22	0.36
4	Π	639	579	0.40	0.75	0.75	0.86
4	Π	577	523	10.11	0.11	0.75	0.86
5	Π	396	359	32.44	0.65	0.75	0.86
5	Π	137i	124i	157.81	9.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
C2	0.000	0.000	-1.222
O3	0.000	0.000	1.183
H4	0.000	0.000	-2.274

	C1	C2	O3	H4
C1		1.2455	1.1588	2.2980
C2	1.2455		2.4043	1.0526
O3	1.1588	2.4043		3.4569
H4	2.2980	1.0526	3.4569

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

using model chemistry: HF/Def2TZVPP

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	-151.148326
Energy at 298.15K
HF Energy	-151.148326
Nuclear repulsion energy	53.357464

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'	3531	3201	81.21	65.76	0.32	0.49
2	A'	2151	1950	403.23	80.26	0.33	0.49
3	A'	1366	1238	3.89	52.80	0.24	0.39
4	A'	637	578	8.92	21.93	0.51	0.67
5	A'	251	227	328.40	5.16	0.52	0.68
6	A"	561	509	16.24	28.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.040
C2	0.793	-0.952
O3	-0.821	0.841
H4	1.807	-1.255

	C1	C2	O3	H4
C1		1.2703	1.1470	2.2231
C2	1.2703		2.4127	1.0582
O3	1.1470	2.4127		3.3615
H4	2.2231	1.0582	3.3615

Number	Element	Mulliken
1	C	0.433
2	C	-0.374
3	O	-0.290
4	H	0.232

	x	y	z	Total
	0.000	0.000	-2.201	2.201
CHELPG
AIM
ESP

<r²>	35.603
(<r²>)^1/2	5.967

Number	Element	Mulliken
1	C	0.375
2	C	-0.276
3	O	-0.262
4	H	0.163