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	hartrees
Energy at 0K	-227.443526
Energy at 298.15K	-227.446317
HF Energy	-227.443526
Nuclear repulsion energy	142.297281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3347	57.50
2	A'	3108	3052	2.07
3	A'	2986	2932	1.66
4	A'	2185	2145	50.37
5	A'	1696	1665	83.79
6	A'	1439	1413	23.07
7	A'	1363	1338	68.77
8	A'	1192	1170	151.22
9	A'	967	950	23.90
10	A'	744	731	8.61
11	A'	706	693	44.81
12	A'	610	599	19.76
13	A'	424	416	2.19
14	A'	172	169	4.95
15	A"	3057	3002	0.12
16	A"	1460	1434	18.89
17	A"	1043	1024	10.61
18	A"	766	752	35.32
19	A"	636	625	4.60
20	A"	259	255	5.45
21	A"	105	103	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.478	0.734	0.000
C2	0.000	0.493	0.000
O3	-0.850	1.392	0.000
C4	-0.357	-0.904	0.000
C5	-0.736	-2.056	0.000
H6	1.680	1.816	0.000
H7	1.935	0.262	0.890
H8	1.935	0.262	-0.890
H9	-1.059	-3.080	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4974	2.4193	2.4592	3.5615	1.1012	1.1062	1.1062	4.5800
C2	1.4974		1.2374	1.4415	2.6530	2.1382	2.1426	2.1426	3.7262
O3	2.4193	1.2374		2.3483	3.4500	2.5648	3.1348	3.1348	4.4768
C4	2.4592	1.4415	2.3483		1.2130	3.3979	2.7213	2.7213	2.2864
C5	3.5615	2.6530	3.4500	1.2130		4.5639	3.6473	3.6473	1.0734
H6	1.1012	2.1382	2.5648	3.3979	4.5639		1.8091	1.8091	5.6097
H7	1.1062	2.1426	3.1348	2.7213	3.6473	1.8091		1.7801	4.5743
H8	1.1062	2.1426	3.1348	2.7213	3.6473	1.8091	1.7801		4.5743
H9	4.5800	3.7262	4.4768	2.2864	1.0734	5.6097	4.5743	4.5743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.133	C1	C2	C4	113.587
C2	C1	H6	109.801	C2	C1	H7	109.844
C2	C1	H8	109.844	C2	C4	C5	176.109
O3	C2	C4	122.279	C4	C5	H9	179.253
H6	C1	H7	110.082	H6	C1	H8	110.082
H7	C1	H8	107.149

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

using model chemistry: LSDA/3-21G*

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	-0.698
2	C	0.211
3	O	-0.342
4	C	0.143
5	C	-0.354
6	H	0.251
7	H	0.254
8	H	0.254
9	H	0.280

	x	y	z	Total
	1.810	-2.141	0.000	2.804
CHELPG
AIM
ESP

	x	y	z
x	5.000	1.093	0.000
y	1.093	8.539	0.000
z	0.000	0.000	2.912

<r²>	116.594
(<r²>)^1/2	10.798

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

using model chemistry: LSDA/3-21G*

States and conformations

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