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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	-151.821802
Energy at 298.15K
HF Energy	-151.821802
Nuclear repulsion energy	52.721851

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	3477	3344	123.08	49.52	0.23	0.38
2	Σ	2124	2043	271.53	12.56	0.43	0.60
3	Σ	1324	1274	22.26	46.85	0.13	0.24
4	Π	576	554	0.53	0.23	0.75	0.86
4	Π	532	512	9.07	0.59	0.75	0.86
5	Π	442	425	21.19	0.17	0.75	0.86
5	Π	338i	325i	118.95	6.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.199
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2572	1.1778	2.3188
C2	1.2572		2.4350	1.0616
O3	1.1778	2.4350		3.4966
H4	2.3188	1.0616	3.4966

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

using model chemistry: HSEh1PBE/aug-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	-151.823625
Energy at 298.15K
HF Energy	-151.823625
Nuclear repulsion energy	52.601126

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'	3361	3233	50.46	74.79	0.30	0.46
2	A'	2117	2036	353.84	9.55	0.68	0.81
3	A'	1277	1229	5.68	40.45	0.15	0.26
4	A'	574	552	6.97	3.47	0.69	0.82
5	A'	456	438	233.43	1.28	0.19	0.32
6	A"	510	490	2.95	0.94	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.027	-0.731
O3	-1.032	0.593
H4	2.093	-0.630

	C1	C2	O3	H4
C1		1.2875	1.1675	2.1995
C2	1.2875		2.4471	1.0713
O3	1.1675	2.4471		3.3553
H4	2.1995	1.0713	3.3553

Number	Element	Mulliken
1	C	0.447
2	C	-0.544
3	O	-0.370
4	H	0.468

	x	y	z	Total
	0.000	0.000	-2.123	2.123
CHELPG
AIM
ESP

<r²>	36.177
(<r²>)^1/2	6.015

Number	Element	Mulliken
1	C	0.280
2	C	-0.462
3	O	-0.244
4	H	0.427