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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	-151.871915
Energy at 298.15K
HF Energy	-151.871915
Nuclear repulsion energy	52.392390

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	3488	3322	128.47	48.11	0.23	0.37
2	Σ	2141	2039	294.35	7.94	0.52	0.69
3	Σ	1332	1268	25.71	41.64	0.19	0.33
4	Π	562	535	0.03	0.82	0.75	0.86
4	Π	524	499	14.79	2.25	0.75	0.86
5	Π	451	430	28.75	0.90	0.75	0.86
5	Π	297i	283i	170.74	15.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.309

	C1	C2	O3	H4
C1		1.2631	1.1872	2.3284
C2	1.2631		2.4503	1.0653
O3	1.1872	2.4503		3.5156
H4	2.3284	1.0653	3.5156

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

using model chemistry: wB97X-D/6-31+G**

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	-151.873325
Energy at 298.15K
HF Energy	-151.873325
Nuclear repulsion energy	52.298098

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'	3396	3234	56.52	71.65	0.33	0.50
2	A'	2126	2025	381.71	6.41	0.72	0.84
3	A'	1291	1230	7.62	37.43	0.24	0.39
4	A'	544	518	5.86	6.61	0.67	0.80
5	A'	431	411	265.23	7.53	0.13	0.24
6	A"	495	471	3.38	1.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.062	-0.686
O3	-1.063	0.553
H4	2.130	-0.583

	C1	C2	O3	H4
C1		1.2899	1.1778	2.2209
C2	1.2899		2.4600	1.0730
O3	1.1778	2.4600		3.3890
H4	2.2209	1.0730	3.3890

Number	Element	Mulliken
1	C	0.106
2	C	0.120
3	O	-0.482
4	H	0.256

	x	y	z	Total
	0.000	0.000	-2.302	2.302
CHELPG
AIM
ESP

<r²>	36.523
(<r²>)^1/2	6.043

Number	Element	Mulliken
1	C	0.235
2	C	-0.072
3	O	-0.374
4	H	0.211