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	hartrees
Energy at 0K	-228.671542
Energy at 298.15K	-228.674702
HF Energy	-228.671542
Nuclear repulsion energy	144.057631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3278	51.17
2	A'	3279	2980	12.82
3	A'	3172	2882	2.05
4	A'	2370	2153	56.20
5	A'	1981	1800	297.76
6	A'	1581	1437	15.07
7	A'	1525	1386	28.24
8	A'	1303	1184	156.35
9	A'	1070	972	32.33
10	A'	816	741	42.67
11	A'	784	712	24.71
12	A'	655	595	20.30
13	A'	475	432	3.15
14	A'	203	184	5.60
15	A"	3230	2935	9.12
16	A"	1591	1446	8.94
17	A"	1147	1042	6.76
18	A"	873	793	35.28
19	A"	653	593	12.25
20	A"	269	244	1.77
21	A"	141	129	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.716	0.000
C2	0.000	0.504	0.000
O3	-0.787	1.385	0.000
C4	-0.437	-0.899	0.000
C5	-0.754	-2.037	0.000
H6	1.704	1.773	0.000
H7	1.925	0.245	0.874
H8	1.925	0.245	-0.874
H9	-1.053	-3.049	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5046	2.3729	2.5136	3.5510	1.0790	1.0838	1.0838	4.5427
C2	1.5046		1.1816	1.4693	2.6503	2.1249	2.1296	2.1296	3.7055
O3	2.3729	1.1816		2.3109	3.4224	2.5211	3.0687	3.0687	4.4421
C4	2.5136	1.4693	2.3109		1.1813	3.4241	2.7657	2.7657	2.2364
C5	3.5510	2.6503	3.4224	1.1813		4.5341	3.6256	3.6256	1.0552
H6	1.0790	2.1249	2.5211	3.4241	4.5341		1.7742	1.7742	5.5546
H7	1.0838	2.1296	3.0687	2.7657	3.6256	1.7742		1.7477	4.5254
H8	1.0838	2.1296	3.0687	2.7657	3.6256	1.7742	1.7477		4.5254
H9	4.5427	3.7055	4.4421	2.2364	1.0552	5.5546	4.5254	4.5254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.665	C1	C2	C4	115.390
C2	C1	H6	109.565	C2	C1	H7	109.654
C2	C1	H8	109.654	C2	C4	C5	178.260
O3	C2	C4	120.944	C4	C5	H9	179.085
H6	C1	H7	110.232	H6	C1	H8	110.232
H7	C1	H8	107.475

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.419
2	C	0.225
3	O	-0.832
4	C	0.198
5	C	0.136
6	H	0.144
7	H	0.159
8	H	0.159
9	H	0.229

	x	y	z	Total
	2.242	-2.349	0.000	3.247
CHELPG
AIM
ESP

	x	y	z
x	6.574	0.629	0.000
y	0.629	9.127	0.000
z	0.000	0.000	4.996

<r²>	115.869
(<r²>)^1/2	10.764

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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