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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	-151.921624
Energy at 298.15K
HF Energy	-151.921624
Nuclear repulsion energy	52.782141

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	3486	3486	128.17	47.16	0.22	0.37
2	Σ	2135	2135	346.25	4.47	0.45	0.62
3	Σ	1338	1338	25.83	39.45	0.19	0.32
4	Π	586	586	0.09	0.80	0.75	0.86
4	Π	536	536	11.47	1.48	0.75	0.86
5	Π	474	474	20.75	0.44	0.75	0.86
5	Π	217i	217i	134.22	8.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.235
O3	0.000	0.000	1.197
H4	0.000	0.000	-2.296

	C1	C2	O3	H4
C1		1.2570	1.1755	2.3178
C2	1.2570		2.4324	1.0608
O3	1.1755	2.4324		3.4933
H4	2.3178	1.0608	3.4933

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

using model chemistry: M06-2X/Def2TZVPP

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	-151.922529
Energy at 298.15K
HF Energy	-151.922529
Nuclear repulsion energy	52.703509

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'	3395	3395	65.98	66.77	0.32	0.49
2	A'	2132	2132	443.94	3.70	0.66	0.80
3	A'	1301	1301	6.70	36.35	0.23	0.37
4	A'	580	580	5.09	4.53	0.70	0.82
5	A'	364	364	258.07	5.21	0.09	0.17
6	A"	520	520	4.86	1.73	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.042
C2	0.967	-0.801
O3	-0.979	0.674
H4	2.034	-0.836

	C1	C2	O3	H4
C1		1.2828	1.1657	2.2157
C2	1.2828		2.4421	1.0681
O3	1.1657	2.4421		3.3709
H4	2.2157	1.0681	3.3709

Number	Element	Mulliken
1	C	0.145
2	C	-0.267
3	O	-0.177
4	H	0.298

	x	y	z	Total
	0.000	0.000	-2.209	2.209
CHELPG
AIM
ESP

<r²>	36.134
(<r²>)^1/2	6.011

Number	Element	Mulliken
1	C	0.294
2	C	-0.372
3	O	-0.150
4	H	0.228