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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	-151.887434
Energy at 298.15K
HF Energy	-151.887434
Nuclear repulsion energy	52.445660

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	3483	3483	124.51	50.48	0.23	0.38
2	Σ	2124	2124	255.24	13.95	0.32	0.48
3	Σ	1321	1321	25.55	46.69	0.13	0.24
4	Π	563	563	0.75	0.24	0.75	0.86
4	Π	511	511	4.39	0.59	0.75	0.86
5	Π	385	385	25.34	0.31	0.75	0.86
5	Π	429i	429i	116.18	6.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.205
H4	0.000	0.000	-2.309

	C1	C2	O3	H4
C1		1.2636	1.1842	2.3303
C2	1.2636		2.4478	1.0667
O3	1.1842	2.4478		3.5145
H4	2.3303	1.0667	3.5145

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

using model chemistry: B1B95/daug-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	-151.890365
Energy at 298.15K
HF Energy	-151.890365
Nuclear repulsion energy	52.302778

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'	3349	3349	39.17	83.50	0.30	0.46
2	A'	2109	2109	352.62	9.19	0.64	0.78
3	A'	1265	1265	5.63	40.20	0.14	0.25
4	A'	572	572	34.78	2.63	0.75	0.86
5	A'	491	491	209.26	0.81	0.18	0.30
6	A"	494	494	1.84	0.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	1.071	-0.685
O3	-1.069	0.532
H4	2.126	-0.458

	C1	C2	O3	H4
C1		1.3000	1.1721	2.1865
C2	1.3000		2.4620	1.0793
O3	1.1721	2.4620		3.3452
H4	2.1865	1.0793	3.3452

Number	Element	Mulliken
1	C	0.507
2	C	0.187
3	O	-0.202
4	H	-0.492

	x	y	z	Total
	0.000	0.000	-2.168	2.168
CHELPG
AIM
ESP

<r²>	36.448
(<r²>)^1/2	6.037

Number	Element	Mulliken
1	C	0.887
2	C	0.036
3	O	-0.232
4	H	-0.691