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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	-151.819880
Energy at 298.15K
HF Energy	-151.819880
Nuclear repulsion energy	52.721045

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	3479	3344	121.08	43.63	0.27	0.43
2	Σ	2130	2047	247.60	4.03	0.74	0.85
3	Σ	1325	1274	21.25	36.42	0.20	0.34
4	Π	578	555	0.06	1.05	0.75	0.86
4	Π	533	513	11.19	1.21	0.75	0.86
5	Π	442	425	22.75	0.17	0.75	0.86
5	Π	336i	323i	128.60	5.66	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		1.2573	1.1778	2.3188
C2	1.2573		2.4350	1.0615
O3	1.1778	2.4350		3.4965
H4	2.3188	1.0615	3.4965

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

using model chemistry: HSEh1PBE/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	-151.821659
Energy at 298.15K
HF Energy	-151.821659
Nuclear repulsion energy	52.599776

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'	3363	3233	49.21	71.62	0.34	0.50
2	A'	2123	2041	329.66	4.71	0.56	0.72
3	A'	1279	1230	5.65	31.78	0.24	0.39
4	A'	574	552	7.65	4.42	0.75	0.86
5	A'	458	440	231.16	3.97	0.16	0.27
6	A"	511	491	3.98	0.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.027	-0.730
O3	-1.032	0.593
H4	2.093	-0.634

	C1	C2	O3	H4
C1		1.2871	1.1678	2.2009
C2	1.2871		2.4471	1.0712
O3	1.1678	2.4471		3.3572
H4	2.2009	1.0712	3.3572

Number	Element	Mulliken
1	C	0.207
2	C	-0.233
3	O	-0.155
4	H	0.180

	x	y	z	Total
	0.000	0.000	-2.050	2.050
CHELPG
AIM
ESP

<r²>	36.079
(<r²>)^1/2	6.007

Number	Element	Mulliken
1	C	0.254
2	C	-0.315
3	O	-0.129
4	H	0.190