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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	-151.986893
Energy at 298.15K
HF Energy	-151.986893
Nuclear repulsion energy	52.632735

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	3459	3459	118.95	49.22	0.23	0.38
2	Σ	2086	2086	255.66	13.77	0.34	0.51
3	Σ	1309	1309	24.82	47.03	0.14	0.24
4	Π	566	566	0.68	0.21	0.75	0.86
4	Π	522	522	9.76	0.72	0.75	0.86
5	Π	457	457	19.34	0.19	0.75	0.86
5	Π	356i	356i	117.94	6.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.201
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2560	1.1828	2.3163
C2	1.2560		2.4388	1.0603
O3	1.1828	2.4388		3.4991
H4	2.3163	1.0603	3.4991

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

using model chemistry: B3LYP/daug-cc-pVTZ

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	-151.988922
Energy at 298.15K
HF Energy	-151.988922
Nuclear repulsion energy	52.505083

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'	3339	3339	44.97	76.93	0.30	0.46
2	A'	2074	2074	335.68	9.82	0.63	0.77
3	A'	1262	1262	6.81	41.10	0.14	0.25
4	A'	566	566	10.78	3.08	0.73	0.85
5	A'	473	473	228.36	1.06	0.19	0.32
6	A"	503	503	2.11	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	1.067	-0.674
O3	-1.066	0.534
H4	2.124	-0.506

	C1	C2	O3	H4
C1		1.2877	1.1719	2.1948
C2	1.2877		2.4513	1.0703
O3	1.1719	2.4513		3.3551
H4	2.1948	1.0703	3.3551

Number	Element	Mulliken
1	C	0.396
2	C	-0.307
3	O	-0.844
4	H	0.755

	x	y	z	Total
	0.000	0.000	-2.155	2.155
CHELPG
AIM
ESP

<r²>	36.329
(<r²>)^1/2	6.027

Number	Element	Mulliken
1	C	0.433
2	C	-0.580
3	O	-0.651
4	H	0.799