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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	-151.886553
Energy at 298.15K
HF Energy	-151.886553
Nuclear repulsion energy	52.413189

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	3464	3464	125.81	48.40	0.23	0.37
2	Σ	2133	2133	303.46	13.61	0.32	0.49
3	Σ	1322	1322	24.43	47.50	0.13	0.23
4	Π	568	568	0.57	0.26	0.75	0.86
4	Π	518	518	4.47	0.54	0.75	0.86
5	Π	380	380	26.47	0.38	0.75	0.86
5	Π	419i	419i	123.69	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	-1.244
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.313

	C1	C2	O3	H4
C1		1.2659	1.1835	2.3350
C2	1.2659		2.4494	1.0691
O3	1.1835	2.4494		3.5185
H4	2.3350	1.0691	3.5185

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

using model chemistry: wB97X-D/daug-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	-151.889394
Energy at 298.15K
HF Energy	-151.889394
Nuclear repulsion energy	52.264235

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'	3343	3343	39.49	79.39	0.30	0.47
2	A'	2117	2117	403.07	8.82	0.65	0.79
3	A'	1263	1263	4.32	40.84	0.14	0.25
4	A'	579	579	38.27	3.00	0.75	0.85
5	A'	485	485	227.01	0.94	0.14	0.25
6	A"	498	498	2.72	0.72	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	1.042	-0.732
O3	-1.045	0.580
H4	2.107	-0.547

	C1	C2	O3	H4
C1		1.3026	1.1715	2.1901
C2	1.3026		2.4647	1.0814
O3	1.1715	2.4647		3.3473
H4	2.1901	1.0814	3.3473

Number	Element	Mulliken
1	C	0.586
2	C	0.024
3	O	-0.181
4	H	-0.428

	x	y	z	Total
	0.000	0.000	-2.207	2.207
CHELPG
AIM
ESP

<r²>	36.499
(<r²>)^1/2	6.041

Number	Element	Mulliken
1	C	0.871
2	C	-0.041
3	O	-0.213
4	H	-0.617