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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	-151.808577
Energy at 298.15K
HF Energy	-151.808577
Nuclear repulsion energy	52.166340

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	3409	3370	118.66	46.37	0.21	0.34
2	Σ	2076	2053	210.06	2.86	0.44	0.61
3	Σ	1274	1259	22.23	36.56	0.21	0.34
4	Π	537	531	0.80	0.90	0.75	0.86
4	Π	490	485	7.75	2.04	0.75	0.86
5	Π	416	411	30.47	1.15	0.75	0.86
5	Π	379i	375i	147.79	12.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.318

	C1	C2	O3	H4
C1		1.2671	1.1936	2.3364
C2	1.2671		2.4606	1.0693
O3	1.1936	2.4606		3.5299
H4	2.3364	1.0693	3.5299

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

using model chemistry: PBEPBEultrafine/TZVP

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	-151.810822
Energy at 298.15K
HF Energy	-151.810822
Nuclear repulsion energy	52.032746

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'	3280	3242	39.46	77.91	0.32	0.48
2	A'	2049	2026	257.27	2.64	0.74	0.85
3	A'	1233	1219	8.32	33.65	0.25	0.40
4	A'	528	522	2.81	5.07	0.73	0.84
5	A'	488	482	206.88	9.33	0.10	0.18
6	A"	476	471	1.15	0.72	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	1.127	-0.588
O3	-1.118	0.445
H4	2.179	-0.340

	C1	C2	O3	H4
C1		1.2964	1.1849	2.2137
C2	1.2964		2.4715	1.0799
O3	1.1849	2.4715		3.3888
H4	2.2137	1.0799	3.3888

Number	Element	Mulliken
1	C	0.229
2	C	-0.249
3	O	-0.185
4	H	0.205

	x	y	z	Total
	0.000	0.000	-2.049	2.049
CHELPG
AIM
ESP

<r²>	36.759
(<r²>)^1/2	6.063

Number	Element	Mulliken
1	C	0.236
2	C	-0.242
3	O	-0.164
4	H	0.170