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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	-151.957079
Energy at 298.15K
HF Energy	-151.957079
Nuclear repulsion energy	52.150745

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	3396	3386	104.30	44.99	0.29	0.44
2	Σ	2034	2028	186.21	1.57	0.62	0.76
3	Σ	1258	1255	22.03	35.07	0.21	0.35
4	Π	540	538	0.56	1.09	0.75	0.86
4	Π	497	496	9.07	1.52	0.75	0.86
5	Π	436	435	21.67	0.14	0.75	0.86
5	Π	410i	409i	118.28	5.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.213
H4	0.000	0.000	-2.314

	C1	C2	O3	H4
C1		1.2646	1.1968	2.3300
C2	1.2646		2.4614	1.0654
O3	1.1968	2.4614		3.5268
H4	2.3300	1.0654	3.5268

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

using model chemistry: BLYP/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	-151.960189
Energy at 298.15K
HF Energy	-151.960189
Nuclear repulsion energy	51.990024

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'	3245	3236	26.21	84.66	0.34	0.51
2	A'	2006	2000	239.86	2.90	0.64	0.78
3	A'	1210	1206	7.23	31.18	0.23	0.38
4	A'	558	557	105.33	6.69	0.43	0.60
5	A'	514	513	100.41	1.83	0.23	0.37
6	A"	478	476	1.22	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.144	-0.565
O3	-1.130	0.413
H4	2.172	-0.238

	C1	C2	O3	H4
C1		1.3002	1.1857	2.1910
C2	1.3002		2.4751	1.0781
O3	1.1857	2.4751		3.3648
H4	2.1910	1.0781	3.3648

Number	Element	Mulliken
1	C	0.185
2	C	-0.197
3	O	-0.147
4	H	0.159

	x	y	z	Total
	0.000	0.000	-1.992	1.992
CHELPG
AIM
ESP

<r²>	36.721
(<r²>)^1/2	6.060

Number	Element	Mulliken
1	C	0.222
2	C	-0.278
3	O	-0.116
4	H	0.172