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	hartrees
Energy at 0K	-229.895553
Energy at 298.15K	-229.898340
HF Energy	-229.895553
Nuclear repulsion energy	142.521474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3497	46.58
2	A'	3201	3201	6.22
3	A'	3076	3076	0.96
4	A'	2247	2247	59.78
5	A'	1842	1842	187.66
6	A'	1484	1484	14.17
7	A'	1414	1414	42.56
8	A'	1228	1228	156.76
9	A'	999	999	26.12
10	A'	754	754	15.06
11	A'	662	662	45.25
12	A'	608	608	14.26
13	A'	444	444	2.46
14	A'	175	175	3.88
15	A"	3155	3155	4.66
16	A"	1484	1484	10.61
17	A"	1054	1054	7.23
18	A"	717	717	36.69
19	A"	608	608	4.44
20	A"	244	244	1.12
21	A"	121	121	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.729	0.000
C2	0.000	0.501	0.000
O3	-0.815	1.397	0.000
C4	-0.418	-0.902	0.000
C5	-0.742	-2.064	0.000
H6	1.695	1.800	0.000
H7	1.941	0.260	0.881
H8	1.941	0.260	-0.881
H9	-1.043	-3.087	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5093	2.4021	2.5118	3.5764	1.0902	1.0944	1.0944	4.5817
C2	1.5093		1.2112	1.4641	2.6701	2.1357	2.1449	2.1449	3.7369
O3	2.4021	1.2112		2.3327	3.4612	2.5429	3.1087	3.1087	4.4896
C4	2.5118	1.4641	2.3327		1.2061	3.4305	2.7732	2.7732	2.2728
C5	3.5764	2.6701	3.4612	1.2061		4.5684	3.6569	3.6569	1.0668
H6	1.0902	2.1357	2.5429	3.4305	4.5684		1.7912	1.7912	5.6023
H7	1.0944	2.1449	3.1087	2.7732	3.6569	1.7912		1.7625	4.5700
H8	1.0944	2.1449	3.1087	2.7732	3.6569	1.7912	1.7625		4.5700
H9	4.5817	3.7369	4.4896	2.2728	1.0668	5.6023	4.5700	4.5700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.637	C1	C2	C4	115.281
C2	C1	H6	109.428	C2	C1	H7	109.904
C2	C1	H8	109.904	C2	C4	C5	178.981
O3	C2	C4	121.082	C4	C5	H9	179.168
H6	C1	H7	110.157	H6	C1	H8	110.157
H7	C1	H8	107.268

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

using model chemistry: wB97X-D/6-31G**

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	-0.448
2	C	0.351
3	O	-0.409
4	C	0.237
5	C	-0.447
6	H	0.167
7	H	0.162
8	H	0.162
9	H	0.225

	x	y	z	Total
	2.016	-2.254	0.000	3.024
CHELPG
AIM
ESP

	x	y	z
x	5.267	0.890	0.000
y	0.890	8.803	0.000
z	0.000	0.000	3.447

<r²>	116.892
(<r²>)^1/2	10.812

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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