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	hartrees
Energy at 0K	-229.875923
Energy at 298.15K	-229.878702
HF Energy	-229.591497
Nuclear repulsion energy	142.722347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3339	51.85
2	A'	3171	3043	6.52
3	A'	3059	2935	0.86
4	A'	2157	2070	51.78
5	A'	1740	1669	162.86
6	A'	1474	1414	17.18
7	A'	1398	1341	34.87
8	A'	1217	1168	142.43
9	A'	987	947	31.18
10	A'	745	715	15.38
11	A'	667	640	41.93
12	A'	598	574	10.24
13	A'	438	420	2.54
14	A'	175	168	4.39
15	A"	3125	2998	4.16
16	A"	1482	1422	9.18
17	A"	1051	1008	4.72
18	A"	718	689	33.14
19	A"	596	572	4.06
20	A"	236	226	1.48
21	A"	121	116	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.734	0.000
C2	0.000	0.498	0.000
O3	-0.821	1.392	0.000
C4	-0.412	-0.900	0.000
C5	-0.735	-2.063	0.000
H6	1.689	1.801	0.000
H7	1.934	0.265	0.877
H8	1.934	0.265	-0.877
H9	-1.037	-3.081	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5060	2.4001	2.5059	3.5725	1.0855	1.0900	1.0900	4.5740
C2	1.5060		1.2137	1.4578	2.6648	2.1330	2.1366	2.1366	3.7259
O3	2.4001	1.2137		2.3286	3.4569	2.5426	3.1030	3.1030	4.4783
C4	2.5059	1.4578	2.3286		1.2071	3.4220	2.7631	2.7631	2.2681
C5	3.5725	2.6648	3.4569	1.2071		4.5613	3.6492	3.6492	1.0611
H6	1.0855	2.1330	2.5426	3.4220	4.5613		1.7849	1.7849	5.5907
H7	1.0900	2.1366	3.1030	2.7631	3.6492	1.7849		1.7537	4.5598
H8	1.0900	2.1366	3.1030	2.7631	3.6492	1.7849	1.7537		4.5598
H9	4.5740	3.7259	4.4783	2.2681	1.0611	5.5907	4.5598	4.5598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.530	C1	C2	C4	115.437
C2	C1	H6	109.714	C2	C1	H7	109.738
C2	C1	H8	109.738	C2	C4	C5	179.056
O3	C2	C4	121.033	C4	C5	H9	178.958
H6	C1	H7	110.252	H6	C1	H8	110.252
H7	C1	H8	107.110

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.317
2	C	0.191
3	O	-0.234
4	C	0.010
5	C	-0.191
6	H	0.130
7	H	0.119
8	H	0.119
9	H	0.172

	x	y	z	Total
	1.980	-2.179	0.000	2.944
CHELPG
AIM
ESP

	x	y	z
x	6.405	0.889	0.000
y	0.889	9.504	0.000
z	0.000	0.000	4.448

<r²>	117.143
(<r²>)^1/2	10.823

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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