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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	-151.892553
Energy at 298.15K
HF Energy	-151.892553
Nuclear repulsion energy	52.376671

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	3506	3359	129.57	45.36	0.26	0.41
2	Σ	2146	2056	229.79	2.42	0.45	0.62
3	Σ	1329	1273	24.80	32.02	0.24	0.39
4	Π	577	553	0.05	1.88	0.75	0.86
4	Π	531	509	10.57	1.37	0.75	0.86
5	Π	439	421	21.34	0.00	0.75	0.86
5	Π	341i	326i	130.09	3.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.315

	C1	C2	O3	H4
C1		1.2672	1.1841	2.3367
C2	1.2672		2.4513	1.0696
O3	1.1841	2.4513		3.5209
H4	2.3367	1.0696	3.5209

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

using model chemistry: mPW1PW91/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	-151.894962
Energy at 298.15K
HF Energy	-151.894962
Nuclear repulsion energy	52.236014

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	3222	43.54	80.67	0.33	0.49
2	A'	2131	2042	322.54	3.83	0.30	0.46
3	A'	1273	1220	5.90	27.81	0.29	0.45
4	A'	574	550	22.99	6.10	0.66	0.79
5	A'	489	469	214.70	6.44	0.19	0.32
6	A"	506	485	4.31	0.81	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.054	-0.713
O3	-1.056	0.562
H4	2.120	-0.524

	C1	C2	O3	H4
C1		1.3018	1.1728	2.1970
C2	1.3018		2.4650	1.0827
O3	1.1728	2.4650		3.3566
H4	2.1970	1.0827	3.3566

Number	Element	Mulliken
1	C	0.144
2	C	-0.088
3	O	-0.117
4	H	0.061

	x	y	z	Total
	0.000	0.000	-1.952	1.952
CHELPG
AIM
ESP

<r²>	36.281
(<r²>)^1/2	6.023

Number	Element	Mulliken
1	C	0.162
2	C	-0.175
3	O	-0.099
4	H	0.113