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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	-151.818294
Energy at 298.15K
HF Energy	-151.818294
Nuclear repulsion energy	52.756114

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	3474	3474	123.68	48.69	0.23	0.37
2	Σ	2131	2131	277.14	10.77	0.49	0.66
3	Σ	1327	1327	21.34	45.31	0.14	0.25
4	Π	581	581	0.36	0.21	0.75	0.86
4	Π	539	539	9.73	0.66	0.75	0.86
5	Π	439	439	22.42	0.31	0.75	0.86
5	Π	338i	338i	122.71	7.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2572	1.1762	2.3192
C2	1.2572		2.4334	1.0621
O3	1.1762	2.4334		3.4955
H4	2.3192	1.0621	3.4955

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-151.820139
Energy at 298.15K
HF Energy	-151.820139
Nuclear repulsion energy	52.636364

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'	3358	3358	51.04	71.44	0.31	0.48
2	A'	2126	2126	358.62	8.45	0.72	0.84
3	A'	1279	1279	5.29	38.80	0.16	0.28
4	A'	577	577	7.82	3.56	0.69	0.82
5	A'	463	463	234.93	1.57	0.15	0.26
6	A"	513	513	3.41	0.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.045
C2	1.010	-0.753
O3	-1.018	0.614
H4	2.079	-0.672

	C1	C2	O3	H4
C1		1.2876	1.1659	2.1992
C2	1.2876		2.4458	1.0716
O3	1.1659	2.4458		3.3531
H4	2.1992	1.0716	3.3531

Number	Element	Mulliken
1	C	0.588
2	C	-0.193
3	O	-0.632
4	H	0.238

	x	y	z	Total
	0.000	0.000	-2.129	2.129
CHELPG
AIM
ESP

<r²>	36.156
(<r²>)^1/2	6.013

Number	Element	Mulliken
1	C	0.721
2	C	-0.353
3	O	-0.569
4	H	0.201