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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	-151.889198
Energy at 298.15K
HF Energy	-151.889198
Nuclear repulsion energy	52.355087

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	3415	3371	104.10	50.88	0.23	0.38
2	Σ	2075	2048	236.43	10.70	0.31	0.47
3	Σ	1275	1258	20.86	44.93	0.15	0.25
4	Π	551	544	1.37	0.10	0.75	0.86
4	Π	506	500	5.19	0.66	0.75	0.86
5	Π	419	414	23.67	0.45	0.75	0.86
5	Π	418i	413i	116.70	8.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.208
H4	0.000	0.000	-2.309

	C1	C2	O3	H4
C1		1.2642	1.1881	2.3289
C2	1.2642		2.4523	1.0648
O3	1.1881	2.4523		3.5171
H4	2.3289	1.0648	3.5171

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

using model chemistry: B97D3/6-311+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	-151.892671
Energy at 298.15K
HF Energy	-151.892671
Nuclear repulsion energy	52.175665

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'	3260	3218	24.78	82.22	0.32	0.48
2	A'	2047	2021	286.55	7.64	0.69	0.82
3	A'	1218	1202	6.17	38.33	0.16	0.28
4	A'	577	570	112.54	2.30	0.61	0.76
5	A'	517	510	101.27	1.70	0.33	0.50
6	A"	486	480	1.31	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.110	-0.625
O3	-1.101	0.470
H4	2.147	-0.330

	C1	C2	O3	H4
C1		1.3014	1.1772	2.1810
C2	1.3014		2.4678	1.0776
O3	1.1772	2.4678		3.3452
H4	2.1810	1.0776	3.3452

Number	Element	Mulliken
1	C	0.598
2	C	-0.226
3	O	-0.605
4	H	0.233

	x	y	z	Total
	0.000	0.000	-2.068	2.068
CHELPG
AIM
ESP

<r²>	36.545
(<r²>)^1/2	6.045

Number	Element	Mulliken
1	C	0.743
2	C	-0.397
3	O	-0.537
4	H	0.191