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	hartrees
Energy at 0K	-230.033267
Energy at 298.15K	-230.035999
HF Energy	-230.033267
Nuclear repulsion energy	142.611965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3343	38.50
2	A'	3144	3038	11.21
3	A'	3038	2935	1.70
4	A'	2195	2121	53.06
5	A'	1767	1708	189.10
6	A'	1479	1429	19.94
7	A'	1402	1355	40.24
8	A'	1208	1168	149.05
9	A'	984	951	35.95
10	A'	741	716	14.02
11	A'	644	623	47.58
12	A'	603	583	10.23
13	A'	439	424	2.63
14	A'	176	170	4.00
15	A"	3094	2990	8.98
16	A"	1484	1434	11.32
17	A"	1054	1018	5.94
18	A"	701	677	35.18
19	A"	600	580	2.89
20	A"	230	222	1.60
21	A"	119	115	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.730	0.000
C2	0.000	0.497	0.000
O3	-0.815	1.393	0.000
C4	-0.416	-0.902	0.000
C5	-0.749	-2.058	0.000
H6	1.699	1.800	0.000
H7	1.951	0.265	0.879
H8	1.951	0.265	-0.879
H9	-1.060	-3.077	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5125	2.4026	2.5126	3.5785	1.0896	1.0942	1.0942	4.5844
C2	1.5125		1.2106	1.4596	2.6630	2.1409	2.1525	2.1525	3.7279
O3	2.4026	1.2106		2.3287	3.4517	2.5465	3.1136	3.1136	4.4761
C4	2.5126	1.4596	2.3287		1.2035	3.4313	2.7816	2.7816	2.2684
C5	3.5785	2.6630	3.4517	1.2035		4.5693	3.6684	3.6684	1.0650
H6	1.0896	2.1409	2.5465	3.4313	4.5693		1.7870	1.7870	5.6032
H7	1.0942	2.1525	3.1136	2.7816	3.6684	1.7870		1.7579	4.5832
H8	1.0942	2.1525	3.1136	2.7816	3.6684	1.7870	1.7579		4.5832
H9	4.5844	3.7279	4.4761	2.2684	1.0650	5.6032	4.5832	4.5832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.457	C1	C2	C4	115.417
C2	C1	H6	109.657	C2	C1	H7	110.295
C2	C1	H8	110.295	C2	C4	C5	179.459
O3	C2	C4	121.127	C4	C5	H9	179.010
H6	C1	H7	109.832	H6	C1	H8	109.832
H7	C1	H8	106.891

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

using model chemistry: B3LYPultrafine/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	-0.691
2	C	0.191
3	O	-0.260
4	C	0.032
5	C	-0.245
6	H	0.239
7	H	0.237
8	H	0.237
9	H	0.261

	x	y	z	Total
	1.907	-2.260	0.000	2.957
CHELPG
AIM
ESP

	x	y	z
x	5.814	0.966	0.000
y	0.966	9.181	0.000
z	0.000	0.000	3.809

<r²>	117.272
(<r²>)^1/2	10.829

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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