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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	-151.901827
Energy at 298.15K
HF Energy	-151.901827
Nuclear repulsion energy	52.404210

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	3483	3483	125.15	50.65	0.23	0.37
2	Σ	2131	2131	268.97	14.30	0.36	0.53
3	Σ	1319	1319	23.50	47.29	0.13	0.23
4	Π	564	564	0.79	0.23	0.75	0.86
4	Π	514	514	4.00	0.50	0.75	0.86
5	Π	356	356	26.44	0.31	0.75	0.86
5	Π	432i	432i	118.22	6.45	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	-2.312

	C1	C2	O3	H4
C1		1.2663	1.1838	2.3341
C2	1.2663		2.4502	1.0677
O3	1.1838	2.4502		3.5179
H4	2.3341	1.0677	3.5179

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

using model chemistry: mPW1PW91/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	-151.904862
Energy at 298.15K
HF Energy	-151.904862
Nuclear repulsion energy	52.251574

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'	3350	3350	38.71	82.78	0.30	0.46
2	A'	2115	2115	361.78	9.52	0.68	0.81
3	A'	1262	1262	4.98	40.06	0.14	0.25
4	A'	576	576	43.27	2.84	0.75	0.86
5	A'	499	499	202.43	0.86	0.20	0.33
6	A"	496	496	2.05	0.65	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.066	-0.697
O3	-1.065	0.543
H4	2.124	-0.480

	C1	C2	O3	H4
C1		1.3028	1.1721	2.1899
C2	1.3028		2.4648	1.0804
O3	1.1721	2.4648		3.3488
H4	2.1899	1.0804	3.3488

Number	Element	Mulliken
1	C	0.722
2	C	-0.102
3	O	-0.205
4	H	-0.415

	x	y	z	Total
	0.000	0.000	-2.156	2.156
CHELPG
AIM
ESP

<r²>	36.510
(<r²>)^1/2	6.042

Number	Element	Mulliken
1	C	1.021
2	C	-0.210
3	O	-0.226
4	H	-0.585