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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	-151.881962
Energy at 298.15K
HF Energy	-151.881962
Nuclear repulsion energy	52.305992

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	3467	3467	123.25	51.07	0.23	0.37
2	Σ	2118	2118	259.87	13.54	0.32	0.49
3	Σ	1308	1308	23.44	46.62	0.13	0.23
4	Π	557	557	0.93	0.23	0.75	0.86
4	Π	507	507	3.76	0.54	0.75	0.86
5	Π	356	356	26.39	0.32	0.75	0.86
5	Π	443i	443i	116.76	6.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.208
H4	0.000	0.000	-2.316

	C1	C2	O3	H4
C1		1.2681	1.1866	2.3371
C2	1.2681		2.4547	1.0691
O3	1.1866	2.4547		3.5238
H4	2.3371	1.0691	3.5238

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

using model chemistry: B3PW91/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	-151.885208
Energy at 298.15K
HF Energy	-151.885208
Nuclear repulsion energy	52.151537

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'	3329	3329	35.97	84.33	0.30	0.46
2	A'	2100	2100	344.17	8.91	0.66	0.80
3	A'	1251	1251	5.28	39.84	0.14	0.25
4	A'	573	573	57.32	2.62	0.75	0.86
5	A'	504	504	180.63	0.90	0.23	0.37
6	A"	490	490	1.71	0.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.079	-0.680
O3	-1.076	0.525
H4	2.134	-0.440

	C1	C2	O3	H4
C1		1.3049	1.1749	2.1905
C2	1.3049		2.4693	1.0821
O3	1.1749	2.4693		3.3522
H4	2.1905	1.0821	3.3522

Number	Element	Mulliken
1	C	0.658
2	C	-0.022
3	O	-0.190
4	H	-0.447

	x	y	z	Total
	0.000	0.000	-2.146	2.146
CHELPG
AIM
ESP

<r²>	36.596
(<r²>)^1/2	6.049

Number	Element	Mulliken
1	C	0.949
2	C	-0.115
3	O	-0.216
4	H	-0.618