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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	-151.763876
Energy at 298.15K
HF Energy	-151.763876
Nuclear repulsion energy	51.805763

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	3420	3400	116.34	47.96	0.26	0.41
2	Σ	2087	2075	173.70	0.47	0.63	0.77
3	Σ	1271	1264	21.77	30.67	0.24	0.39
4	Π	544	541	0.17	1.91	0.75	0.86
4	Π	503	500	8.27	1.51	0.75	0.86
5	Π	430	427	19.39	0.03	0.75	0.86
5	Π	397i	395i	114.74	2.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.258
O3	0.000	0.000	1.220
H4	0.000	0.000	-2.335

	C1	C2	O3	H4
C1		1.2781	1.2001	2.3557
C2	1.2781		2.4782	1.0776
O3	1.2001	2.4782		3.5557
H4	2.3557	1.0776	3.5557

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

using model chemistry: PBEPBEultrafine/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	-151.767560
Energy at 298.15K
HF Energy	-151.767560
Nuclear repulsion energy	51.631641

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'	3243	3224	25.64	93.17	0.32	0.49
2	A'	2050	2038	229.77	2.11	0.38	0.55
3	A'	1214	1207	6.32	27.35	0.27	0.42
4	A'	572	568	118.36	10.52	0.37	0.54
5	A'	513	510	74.53	2.42	0.34	0.51
6	A"	477	474	1.35	0.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.059
C2	1.143	-0.595
O3	-1.129	0.432
H4	2.175	-0.235

	C1	C2	O3	H4
C1		1.3163	1.1889	2.1951
C2	1.3163		2.4927	1.0939
O3	1.1889	2.4927		3.3708
H4	2.1951	1.0939	3.3708

Number	Element	Mulliken
1	C	0.100
2	C	-0.055
3	O	-0.081
4	H	0.036

	x	y	z	Total
	0.000	0.000	-1.814	1.814
CHELPG
AIM
ESP

<r²>	36.840
(<r²>)^1/2	6.070

Number	Element	Mulliken
1	C	0.112
2	C	-0.147
3	O	-0.062
4	H	0.097