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	hartrees
Energy at 0K	-229.992239
Energy at 298.15K	-229.994981
HF Energy	-229.992239
Nuclear repulsion energy	142.147076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3344	54.69
2	A'	3161	3043	6.42
3	A'	3045	2931	1.23
4	A'	2199	2117	51.74
5	A'	1754	1688	218.54
6	A'	1466	1411	18.81
7	A'	1393	1341	37.56
8	A'	1211	1166	153.52
9	A'	982	946	31.03
10	A'	746	718	13.38
11	A'	643	619	58.07
12	A'	600	577	10.55
13	A'	439	422	2.36
14	A'	176	169	5.06
15	A"	3109	2993	4.35
16	A"	1474	1419	11.51
17	A"	1043	1004	5.43
18	A"	706	680	44.50
19	A"	600	577	4.05
20	A"	248	239	1.54
21	A"	113	108	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.753	0.000
C2	0.000	0.494	0.000
O3	-0.833	1.387	0.000
C4	-0.406	-0.907	0.000
C5	-0.731	-2.075	0.000
H6	1.674	1.829	0.000
H7	1.951	0.292	0.882
H8	1.951	0.292	-0.882
H9	-1.037	-3.097	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5126	2.4079	2.5204	3.5954	1.0913	1.0959	1.0959	4.6053
C2	1.5126		1.2205	1.4592	2.6707	2.1409	2.1500	2.1500	3.7380
O3	2.4079	1.2205		2.3333	3.4628	2.5455	3.1179	3.1179	4.4883
C4	2.5204	1.4592	2.3333		1.2116	3.4369	2.7874	2.7874	2.2788
C5	3.5954	2.6707	3.4628	1.2116		4.5845	3.6834	3.6834	1.0673
H6	1.0913	2.1409	2.5455	3.4369	4.5845		1.7927	1.7927	5.6224
H7	1.0959	2.1500	3.1179	2.7874	3.6834	1.7927		1.7631	4.6032
H8	1.0959	2.1500	3.1179	2.7874	3.6834	1.7927	1.7631		4.6032
H9	4.6053	3.7380	4.4883	2.2788	1.0673	5.6224	4.6032	4.6032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.173	C1	C2	C4	115.997
C2	C1	H6	109.545	C2	C1	H7	109.993
C2	C1	H8	109.993	C2	C4	C5	179.389
O3	C2	C4	120.830	C4	C5	H9	178.855
H6	C1	H7	110.092	H6	C1	H8	110.092
H7	C1	H8	107.096

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

using model chemistry: B3LYPultrafine/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	-0.527
2	C	0.379
3	O	-0.381
4	C	0.385
5	C	-0.612
6	H	0.184
7	H	0.177
8	H	0.177
9	H	0.219

	x	y	z	Total
	2.190	-2.418	0.000	3.262
CHELPG
AIM
ESP

	x	y	z
x	6.590	0.789	0.000
y	0.789	10.109	0.000
z	0.000	0.000	4.509

<r²>	118.140
(<r²>)^1/2	10.869

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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