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	hartrees
Energy at 0K	-229.780522
Energy at 298.15K	-229.783304
HF Energy	-229.780522
Nuclear repulsion energy	143.228830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3468	53.34
2	A'	3170	3170	5.11
3	A'	3052	3052	0.41
4	A'	2212	2212	48.89
5	A'	1798	1798	216.16
6	A'	1453	1453	17.91
7	A'	1380	1380	49.32
8	A'	1219	1219	143.86
9	A'	981	981	22.92
10	A'	756	756	14.55
11	A'	687	687	42.09
12	A'	606	606	12.51
13	A'	439	439	2.66
14	A'	173	173	5.32
15	A"	3121	3121	2.03
16	A"	1459	1459	10.90
17	A"	1038	1038	6.34
18	A"	746	746	33.31
19	A"	596	596	4.67
20	A"	233	233	1.92
21	A"	116	116	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.727	0.000
C2	0.000	0.498	0.000
O3	-0.813	1.389	0.000
C4	-0.415	-0.896	0.000
C5	-0.736	-2.053	0.000
H6	1.691	1.795	0.000
H7	1.930	0.254	0.878
H8	1.930	0.254	-0.878
H9	-1.039	-3.074	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5004	2.3891	2.4973	3.5568	1.0878	1.0926	1.0926	4.5613
C2	1.5004		1.2057	1.4546	2.6553	2.1309	2.1342	2.1342	3.7203
O3	2.3891	1.2057		2.3189	3.4428	2.5367	3.0952	3.0952	4.4685
C4	2.4973	1.4546	2.3189		1.2008	3.4170	2.7555	2.7555	2.2657
C5	3.5568	2.6553	3.4428	1.2008		4.5492	3.6330	3.6330	1.0649
H6	1.0878	2.1309	2.5367	3.4170	4.5492		1.7890	1.7890	5.5818
H7	1.0926	2.1342	3.0952	2.7555	3.6330	1.7890		1.7551	4.5452
H8	1.0926	2.1342	3.0952	2.7555	3.6330	1.7890	1.7551		4.5452
H9	4.5613	3.7203	4.4685	2.2657	1.0649	5.5818	4.5452	4.5452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.621	C1	C2	C4	115.355
C2	C1	H6	109.813	C2	C1	H7	109.787
C2	C1	H8	109.787	C2	C4	C5	178.884
O3	C2	C4	121.024	C4	C5	H9	178.945
H6	C1	H7	110.268	H6	C1	H8	110.268
H7	C1	H8	106.875

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.352
2	C	0.067
3	O	-0.718
4	C	0.371
5	C	-0.009
6	H	0.131
7	H	0.154
8	H	0.154
9	H	0.203

	x	y	z	Total
	2.108	-2.277	0.000	3.103
CHELPG
AIM
ESP

	x	y	z
x	7.194	0.830	0.000
y	0.830	10.048	0.000
z	0.000	0.000	5.174

<r²>	116.356
(<r²>)^1/2	10.787

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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