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	hartrees
Energy at 0K	-229.857215
Energy at 298.15K	-229.860055
HF Energy	-229.857215
Nuclear repulsion energy	141.256188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3511	45.89
2	A'	3218	3218	13.47
3	A'	3081	3081	2.72
4	A'	2215	2215	63.07
5	A'	1715	1715	177.74
6	A'	1507	1507	31.89
7	A'	1446	1446	50.70
8	A'	1242	1242	152.05
9	A'	1018	1018	22.45
10	A'	756	756	14.33
11	A'	723	723	60.17
12	A'	612	612	23.49
13	A'	445	445	1.56
14	A'	177	177	5.03
15	A"	3174	3174	11.76
16	A"	1510	1510	21.40
17	A"	1080	1080	9.37
18	A"	773	773	48.23
19	A"	614	614	7.99
20	A"	254	254	3.03
21	A"	109	109	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.742	0.000
C2	0.000	0.496	0.000
O3	-0.838	1.412	0.000
C4	-0.408	-0.911	0.000
C5	-0.730	-2.087	0.000
H6	1.691	1.815	0.000
H7	1.949	0.281	0.883
H8	1.949	0.281	-0.883
H9	-1.022	-3.113	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5145	2.4269	2.5206	3.5986	1.0910	1.0951	1.0951	4.6037
C2	1.5145		1.2419	1.4650	2.6836	2.1451	2.1505	2.1505	3.7504
O3	2.4269	1.2419		2.3628	3.5005	2.5614	3.1351	3.1351	4.5285
C4	2.5206	1.4650	2.3628		1.2186	3.4412	2.7853	2.7853	2.2855
C5	3.5986	2.6836	3.5005	1.2186		4.5920	3.6826	3.6826	1.0669
H6	1.0910	2.1451	2.5614	3.4412	4.5920		1.7890	1.7890	5.6257
H7	1.0951	2.1505	3.1351	2.7853	3.6826	1.7890		1.7659	4.5963
H8	1.0951	2.1505	3.1351	2.7853	3.6826	1.7890	1.7659		4.5963
H9	4.6037	3.7504	4.5285	2.2855	1.0669	5.6257	4.5963	4.5963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.086	C1	C2	C4	115.544
C2	C1	H6	109.760	C2	C1	H7	109.950
C2	C1	H8	109.950	C2	C4	C5	179.125
O3	C2	C4	121.370	C4	C5	H9	179.380
H6	C1	H7	109.841	H6	C1	H8	109.841
H7	C1	H8	107.469

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: wB97X-D/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.691
2	C	0.209
3	O	-0.233
4	C	0.080
5	C	-0.366
6	H	0.250
7	H	0.235
8	H	0.235
9	H	0.281

	x	y	z	Total
	2.400	-2.606	0.000	3.543
CHELPG
AIM
ESP

	x	y	z
x	5.225	0.615	0.000
y	0.615	9.013	0.000
z	0.000	0.000	3.411

<r²>	118.867
(<r²>)^1/2	10.903

All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)