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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	-151.984472
Energy at 298.15K
HF Energy	-151.984472
Nuclear repulsion energy	52.632642

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	3466	3351	116.69	43.43	0.28	0.44
2	Σ	2094	2024	228.54	3.15	0.75	0.86
3	Σ	1310	1266	23.54	36.15	0.21	0.34
4	Π	569	550	0.07	1.10	0.75	0.86
4	Π	525	508	12.70	1.40	0.75	0.86
5	Π	457	441	20.35	0.13	0.75	0.86
5	Π	353i	341i	127.70	5.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.201
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2561	1.1828	2.3161
C2	1.2561		2.4389	1.0600
O3	1.1828	2.4389		3.4989
H4	2.3161	1.0600	3.4989

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-151.986491
Energy at 298.15K
HF Energy	-151.986491
Nuclear repulsion energy	52.503345

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'	3342	3231	43.23	74.22	0.34	0.51
2	A'	2082	2013	308.56	4.09	0.58	0.74
3	A'	1264	1222	6.72	31.63	0.24	0.38
4	A'	567	548	11.53	4.36	0.73	0.84
5	A'	478	462	225.15	3.81	0.15	0.26
6	A"	504	487	3.10	0.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.065	-0.677
O3	-1.064	0.537
H4	2.123	-0.513

	C1	C2	O3	H4
C1		1.2874	1.1722	2.1953
C2	1.2874		2.4514	1.0702
O3	1.1722	2.4514		3.3558
H4	2.1953	1.0702	3.3558

Number	Element	Mulliken
1	C	0.200
2	C	-0.216
3	O	-0.162
4	H	0.178

	x	y	z	Total
	0.000	0.000	-2.078	2.078
CHELPG
AIM
ESP

<r²>	36.215
(<r²>)^1/2	6.018

Number	Element	Mulliken
1	C	0.254
2	C	-0.310
3	O	-0.134
4	H	0.191