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	hartrees
Energy at 0K	-229.826499
Energy at 298.15K	-229.829468
HF Energy	-229.826499
Nuclear repulsion energy	141.966230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3518	43.40
2	A'	3206	3206	6.67
3	A'	3075	3075	1.39
4	A'	2246	2246	64.45
5	A'	1740	1740	146.35
6	A'	1515	1515	22.91
7	A'	1456	1456	40.56
8	A'	1255	1255	157.96
9	A'	1033	1033	23.21
10	A'	768	768	18.09
11	A'	758	758	46.35
12	A'	634	634	26.67
13	A'	454	454	2.37
14	A'	192	192	4.48
15	A"	3155	3155	5.83
16	A"	1518	1518	16.11
17	A"	1092	1092	7.72
18	A"	804	804	43.51
19	A"	645	645	9.52
20	A"	272	272	2.16
21	A"	108	108	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.751	0.000
C2	0.000	0.487	0.000
O3	-0.838	1.397	0.000
C4	-0.398	-0.911	0.000
C5	-0.723	-2.077	0.000
H6	1.660	1.827	0.000
H7	1.948	0.299	0.883
H8	1.948	0.299	-0.883
H9	-1.020	-3.100	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5064	2.4095	2.5101	3.5871	1.0907	1.0955	1.0955	4.5934
C2	1.5064		1.2371	1.4534	2.6643	2.1335	2.1471	2.1471	3.7295
O3	2.4095	1.2371		2.3493	3.4760	2.5350	3.1223	3.1223	4.5008
C4	2.5101	1.4534	2.3493		1.2109	3.4253	2.7835	2.7835	2.2761
C5	3.5871	2.6643	3.4760	1.2109		4.5744	3.6828	3.6828	1.0653
H6	1.0907	2.1335	2.5350	3.4253	4.5744		1.7884	1.7884	5.6094
H7	1.0955	2.1471	3.1223	2.7835	3.6828	1.7884		1.7657	4.5986
H8	1.0955	2.1471	3.1223	2.7835	3.6828	1.7884	1.7657		4.5986
H9	4.5934	3.7295	4.5008	2.2761	1.0653	5.6094	4.5986	4.5986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.561	C1	C2	C4	115.992
C2	C1	H6	109.427	C2	C1	H7	110.222
C2	C1	H8	110.222	C2	C4	C5	179.683
O3	C2	C4	121.447	C4	C5	H9	179.387
H6	C1	H7	109.775	H6	C1	H8	109.775
H7	C1	H8	107.395

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	-0.527
2	C	0.335
3	O	-0.371
4	C	0.117
5	C	-0.456
6	H	0.206
7	H	0.197
8	H	0.197
9	H	0.303

	x	y	z	Total
	2.185	-2.574	0.000	3.376
CHELPG
AIM
ESP

	x	y	z
x	5.037	0.716	0.000
y	0.716	8.737	0.000
z	0.000	0.000	3.173

<r²>	117.690
(<r²>)^1/2	10.848

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)