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	hartrees
Energy at 0K	-228.425061
Energy at 298.15K	-228.427807
HF Energy	-228.425061
Nuclear repulsion energy	140.953424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3383	41.45
2	A'	3099	3071	6.55
3	A'	2984	2957	0.42
4	A'	2143	2124	46.15
5	A'	1639	1624	78.92
6	A'	1461	1448	22.56
7	A'	1378	1365	41.80
8	A'	1160	1150	140.01
9	A'	955	946	47.39
10	A'	716	709	9.96
11	A'	693	686	45.34
12	A'	598	593	14.09
13	A'	419	415	1.98
14	A'	172	170	4.46
15	A"	3048	3020	2.78
16	A"	1485	1471	13.93
17	A"	1043	1033	8.62
18	A"	758	751	32.07
19	A"	627	621	4.68
20	A"	257	254	4.92
21	A"	99	98	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.740	0.000
C2	0.000	0.497	0.000
O3	-0.857	1.405	0.000
C4	-0.362	-0.916	0.000
C5	-0.754	-2.072	0.000
H6	1.706	1.821	0.000
H7	1.956	0.268	0.892
H8	1.956	0.268	-0.892
H9	-1.078	-3.093	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5220	2.4520	2.4937	3.6046	1.1006	1.1057	1.1057	4.6198
C2	1.5220		1.2487	1.4589	2.6770	2.1594	2.1615	2.1615	3.7480
O3	2.4520	1.2487		2.3732	3.4781	2.5967	3.1624	3.1624	4.5030
C4	2.4937	1.4589	2.3732		1.2201	3.4307	2.7514	2.7514	2.2911
C5	3.6046	2.6770	3.4781	1.2201		4.6047	3.6892	3.6892	1.0712
H6	1.1006	2.1594	2.5967	3.4307	4.6047		1.8082	1.8082	5.6474
H7	1.1057	2.1615	3.1624	2.7514	3.6892	1.8082		1.7833	4.6141
H8	1.1057	2.1615	3.1624	2.7514	3.6892	1.8082	1.7833		4.6141
H9	4.6198	3.7480	4.5030	2.2911	1.0712	5.6474	4.6141	4.6141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.200	C1	C2	C4	113.542
C2	C1	H6	109.799	C2	C1	H7	109.671
C2	C1	H8	109.671	C2	C4	C5	175.667
O3	C2	C4	122.259	C4	C5	H9	178.879
H6	C1	H7	110.083	H6	C1	H8	110.083
H7	C1	H8	107.500

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

using model chemistry: PBEPBE/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	-0.660
2	C	0.240
3	O	-0.363
4	C	0.132
5	C	-0.333
6	H	0.239
7	H	0.240
8	H	0.240
9	H	0.264

	x	y	z	Total
	1.746	-2.073	0.000	2.710
CHELPG
AIM
ESP

	x	y	z
x	5.075	1.134	0.000
y	1.134	8.666	0.000
z	0.000	0.000	2.922

<r²>	118.690
(<r²>)^1/2	10.894

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

using model chemistry: PBEPBE/3-21G

States and conformations

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