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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	-151.923333
Energy at 298.15K
HF Energy	-151.923333
Nuclear repulsion energy	52.794749

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	3478	3478	118.50	49.89	0.23	0.38
2	Σ	2116	2116	259.79	13.64	0.36	0.53
3	Σ	1326	1326	24.25	46.61	0.13	0.23
4	Π	575	575	0.62	0.23	0.75	0.86
4	Π	528	528	10.25	0.72	0.75	0.86
5	Π	462	462	18.94	0.16	0.75	0.86
5	Π	336i	336i	117.07	6.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.234
O3	0.000	0.000	1.197
H4	0.000	0.000	-2.293

	C1	C2	O3	H4
C1		1.2535	1.1778	2.3128
C2	1.2535		2.4313	1.0592
O3	1.1778	2.4313		3.4905
H4	2.3128	1.0592	3.4905

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

using model chemistry: B1B95/daug-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	-151.925104
Energy at 298.15K
HF Energy	-151.925104
Nuclear repulsion energy	52.675607

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'	3364	3364	47.85	75.67	0.30	0.46
2	A'	2109	2109	347.64	9.79	0.62	0.77
3	A'	1279	1279	6.31	40.64	0.14	0.25
4	A'	573	573	6.44	3.05	0.71	0.83
5	A'	449	449	235.03	1.23	0.20	0.34
6	A"	509	509	2.42	0.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.043	-0.703
O3	-1.045	0.565
H4	2.104	-0.572

	C1	C2	O3	H4
C1		1.2844	1.1670	2.1930
C2	1.2844		2.4434	1.0689
O3	1.1670	2.4434		3.3483
H4	2.1930	1.0689	3.3483

Number	Element	Mulliken
1	C	0.222
2	C	-0.390
3	O	-0.811
4	H	0.979

	x	y	z	Total
	0.000	0.000	-2.145	2.145
CHELPG
AIM
ESP

<r²>	36.055
(<r²>)^1/2	6.005

Number	Element	Mulliken
1	C	0.327
2	C	-0.654
3	O	-0.645
4	H	0.972