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	hartrees
Energy at 0K	-229.760511
Energy at 298.15K	-229.763215
HF Energy	-229.520951
Nuclear repulsion energy	142.046462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3331	53.75
2	A'	3202	3050	5.92
3	A'	3081	2935	1.42
4	A'	2165	2062	55.62
5	A'	1731	1649	186.05
6	A'	1489	1418	19.86
7	A'	1414	1347	34.82
8	A'	1228	1170	146.94
9	A'	997	949	28.85
10	A'	752	717	15.23
11	A'	635	605	59.77
12	A'	594	566	7.31
13	A'	439	418	2.19
14	A'	172	163	4.76
15	A"	3155	3005	4.32
16	A"	1494	1423	11.07
17	A"	1053	1003	4.22
18	A"	682	650	47.22
19	A"	594	566	2.36
20	A"	238	226	1.28
21	A"	108	103	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.760	0.000
C2	0.000	0.494	0.000
O3	-0.840	1.386	0.000
C4	-0.400	-0.909	0.000
C5	-0.721	-2.082	0.000
H6	1.662	1.834	0.000
H7	1.944	0.302	0.880
H8	1.944	0.302	-0.880
H9	-1.022	-3.104	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5094	2.4087	2.5178	3.5982	1.0886	1.0929	1.0929	4.6065
C2	1.5094		1.2249	1.4588	2.6755	2.1350	2.1430	2.1430	3.7408
O3	2.4087	1.2249		2.3362	3.4701	2.5423	3.1148	3.1148	4.4935
C4	2.5178	1.4588	2.3362		1.2168	3.4314	2.7814	2.7814	2.2820
C5	3.5982	2.6755	3.4701	1.2168		4.5844	3.6830	3.6830	1.0653
H6	1.0886	2.1350	2.5423	3.4314	4.5844		1.7890	1.7890	5.6206
H7	1.0929	2.1430	3.1148	2.7814	3.6830	1.7890		1.7606	4.6020
H8	1.0929	2.1430	3.1148	2.7814	3.6830	1.7890	1.7606		4.6020
H9	4.6065	3.7408	4.4935	2.2820	1.0653	5.6206	4.6020	4.6020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.173	C1	C2	C4	116.034
C2	C1	H6	109.465	C2	C1	H7	109.838
C2	C1	H8	109.838	C2	C4	C5	179.396
O3	C2	C4	120.793	C4	C5	H9	178.868
H6	C1	H7	110.182	H6	C1	H8	110.182
H7	C1	H8	107.309

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

using model chemistry: B2PLYP/6-31+G**

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	-0.483
2	C	0.288
3	O	-0.373
4	C	0.152
5	C	-0.345
6	H	0.181
7	H	0.173
8	H	0.173
9	H	0.236

	x	y	z	Total
	2.174	-2.382	0.000	3.224
CHELPG
AIM
ESP

	x	y	z
x	6.424	0.692	0.000
y	0.692	9.880	0.000
z	0.000	0.000	4.447

<r²>	118.333
(<r²>)^1/2	10.878

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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