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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	-151.852955
Energy at 298.15K
HF Energy	-151.852955
Nuclear repulsion energy	52.452381

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	3524	3337	122.39	49.77	0.24	0.38
2	Σ	2166	2051	245.09	1.45	0.50	0.67
3	Σ	1349	1277	27.53	30.35	0.25	0.40
4	Π	573	543	0.32	1.89	0.75	0.86
4	Π	523	495	11.00	1.38	0.75	0.86
5	Π	464	439	21.38	0.00	0.75	0.86
5	Π	238i	225i	142.44	3.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.205
H4	0.000	0.000	-2.306

	C1	C2	O3	H4
C1		1.2616	1.1859	2.3257
C2	1.2616		2.4475	1.0641
O3	1.1859	2.4475		3.5116
H4	2.3257	1.0641	3.5116

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

using model chemistry: M06-2X/6-31G*

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	-151.853900
Energy at 298.15K
HF Energy	-151.853900
Nuclear repulsion energy	52.370729

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'	3442	3259	62.19	70.62	0.31	0.47
2	A'	2153	2039	338.48	1.66	0.40	0.57
3	A'	1315	1246	9.73	28.83	0.32	0.48
4	A'	560	530	8.38	5.03	0.64	0.78
5	A'	392	371	245.24	7.45	0.13	0.23
6	A"	510	483	5.21	1.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.044
C2	1.047	-0.703
O3	-1.049	0.577
H4	2.116	-0.662

	C1	C2	O3	H4
C1		1.2858	1.1772	2.2308
C2	1.2858		2.4561	1.0703
O3	1.1772	2.4561		3.3995
H4	2.2308	1.0703	3.3995

Number	Element	Mulliken
1	C	0.309
2	C	-0.163
3	O	-0.397
4	H	0.250

	x	y	z	Total
	0.000	0.000	-2.272	2.272
CHELPG
AIM
ESP

<r²>	36.144
(<r²>)^1/2	6.012

Number	Element	Mulliken
1	C	0.409
2	C	-0.268
3	O	-0.373
4	H	0.233