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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	-151.951213
Energy at 298.15K
HF Energy	-151.951213
Nuclear repulsion energy	52.146280

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	3457	3457	111.98	55.25	0.24	0.38
2	Σ	2085	2085	233.48	14.78	0.30	0.46
3	Σ	1289	1289	23.87	47.14	0.13	0.24
4	Π	550	550	2.08	0.15	0.75	0.86
4	Π	497	497	1.92	0.50	0.75	0.86
5	Π	328	328	27.33	0.38	0.75	0.86
5	Π	482i	482i	115.03	6.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.250
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.319

	C1	C2	O3	H4
C1		1.2694	1.1928	2.3382
C2	1.2694		2.4622	1.0689
O3	1.1928	2.4622		3.5310
H4	2.3382	1.0689	3.5310

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

using model chemistry: TPSSh/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	-151.955562
Energy at 298.15K
HF Energy	-151.955562
Nuclear repulsion energy	51.951317

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'	3294	3294	22.09	95.08	0.31	0.47
2	A'	2060	2060	313.87	9.17	0.69	0.81
3	A'	1223	1223	5.94	39.59	0.14	0.24
4	A'	598	598	140.76	1.77	0.66	0.80
5	A'	518	518	93.39	1.42	0.52	0.68
6	A"	481	481	0.67	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.061
C2	1.129	-0.607
O3	-1.117	0.441
H4	2.156	-0.258

	C1	C2	O3	H4
C1		1.3124	1.1794	2.1792
C2	1.3124		2.4786	1.0840
O3	1.1794	2.4786		3.3461
H4	2.1792	1.0840	3.3461

Number	Element	Mulliken
1	C	0.731
2	C	-0.114
3	O	-0.200
4	H	-0.417

	x	y	z	Total
	0.000	0.000	-2.127	2.127
CHELPG
AIM
ESP

<r²>	36.748
(<r²>)^1/2	6.062

Number	Element	Mulliken
1	C	1.030
2	C	-0.227
3	O	-0.230
4	H	-0.573