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	hartrees
Energy at 0K	-229.968431
Energy at 298.15K	-229.971021
HF Energy	-229.968431
Nuclear repulsion energy	141.527644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3383	45.86
2	A'	3063	3051	10.15
3	A'	2958	2946	1.65
4	A'	2115	2107	44.94
5	A'	1665	1658	161.01
6	A'	1425	1420	18.84
7	A'	1343	1338	33.50
8	A'	1161	1156	146.43
9	A'	942	938	45.64
10	A'	713	710	11.46
11	A'	628	626	45.38
12	A'	579	577	6.23
13	A'	424	422	2.62
14	A'	167	166	4.21
15	A"	3011	2999	8.22
16	A"	1431	1425	9.82
17	A"	1011	1007	4.83
18	A"	687	685	31.85
19	A"	576	574	2.20
20	A"	218	218	1.74
21	A"	102	102	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.758	0.000
C2	0.000	0.495	0.000
O3	-0.840	1.387	0.000
C4	-0.400	-0.913	0.000
C5	-0.742	-2.078	0.000
H6	1.683	1.839	0.000
H7	1.968	0.297	0.884
H8	1.968	0.297	-0.884
H9	-1.061	-3.098	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5248	2.4252	2.5316	3.6165	1.0959	1.1008	1.1008	4.6302
C2	1.5248		1.2255	1.4639	2.6779	2.1535	2.1669	2.1669	3.7466
O3	2.4252	1.2255		2.3424	3.4667	2.5630	3.1397	3.1397	4.4909
C4	2.5316	1.4639	2.3424		1.2140	3.4512	2.8026	2.8026	2.2828
C5	3.6165	2.6779	3.4667	1.2140		4.6067	3.7108	3.7108	1.0688
H6	1.0959	2.1535	2.5630	3.4512	4.6067		1.8000	1.8000	5.6482
H7	1.1008	2.1669	3.1397	2.8026	3.7108	1.8000		1.7688	4.6355
H8	1.1008	2.1669	3.1397	2.8026	3.7108	1.8000	1.7688		4.6355
H9	4.6302	3.7466	4.4909	2.2828	1.0688	5.6482	4.6355	4.6355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.346	C1	C2	C4	115.772
C2	C1	H6	109.428	C2	C1	H7	110.187
C2	C1	H8	110.187	C2	C4	C5	179.457
O3	C2	C4	120.882	C4	C5	H9	179.027
H6	C1	H7	110.052	H6	C1	H8	110.052
H7	C1	H8	106.907

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

using model chemistry: BLYP/6-311G**

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	-0.295
2	C	0.094
3	O	-0.234
4	C	0.036
5	C	-0.114
6	H	0.129
7	H	0.130
8	H	0.130
9	H	0.123

	x	y	z	Total
	1.849	-2.137	0.000	2.826
CHELPG
AIM
ESP

	x	y	z
x	6.194	1.142	0.000
y	1.142	9.720	0.000
z	0.000	0.000	3.943

<r²>	118.826
(<r²>)^1/2	10.901

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

using model chemistry: BLYP/6-311G**

States and conformations

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