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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	-27.766872
Energy at 298.15K
HF Energy	-27.766872
Nuclear repulsion energy	26.293077

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	3470	3470	112.77	43.40	0.23	0.37
2	Σ	2093	2093	250.94	3.16	0.74	0.85
3	Σ	1307	1307	27.24	41.47	0.21	0.35
4	Π	565	565	0.21	1.26	0.75	0.86
4	Π	516	516	5.35	1.58	0.75	0.86
5	Π	500	500	41.73	1.44	0.75	0.86
5	Π	317i	317i	173.64	12.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.211
H4	0.000	0.000	-2.316

	C1	C2	O3	H4
C1		1.2665	1.1920	2.3351
C2	1.2665		2.4585	1.0685
O3	1.1920	2.4585		3.5271
H4	2.3351	1.0685	3.5271

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

using model chemistry: wB97X-D/CEP-121G*

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	-27.768953
Energy at 298.15K
HF Energy	-27.768953
Nuclear repulsion energy	26.274317

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'	3352	3352	36.17	75.31	0.30	0.46
2	A'	2080	2080	358.62	4.42	0.48	0.65
3	A'	1258	1258	7.13	36.64	0.22	0.36
4	A'	555	555	8.82	5.46	0.45	0.62
5	A'	475	475	269.42	11.88	0.07	0.13
6	A"	509	509	1.69	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.091	-0.658
O3	-1.087	0.511
H4	2.147	-0.443

	C1	C2	O3	H4
C1		1.3010	1.1802	2.2034
C2	1.3010		2.4717	1.0775
O3	1.1802	2.4717		3.3719
H4	2.2034	1.0775	3.3719

Number	Element	Mulliken
1	C	0.133
2	C	-0.275
3	O	-0.186
4	H	0.328

	x	y	z	Total
	0.000	0.000	-2.193	2.193
CHELPG
AIM
ESP

<r²>	30.426
(<r²>)^1/2	5.516

Number	Element	Mulliken
1	C	0.352
2	C	-0.410
3	O	-0.172
4	H	0.230