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	hartrees
Energy at 0K	-230.063563
Energy at 298.15K	-230.066266
HF Energy	-230.063563
Nuclear repulsion energy	142.702458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3451	47.94
2	A'	3139	3139	8.60
3	A'	3027	3027	1.11
4	A'	2173	2173	45.38
5	A'	1735	1735	200.50
6	A'	1471	1471	18.74
7	A'	1387	1387	29.60
8	A'	1203	1203	143.52
9	A'	975	975	35.24
10	A'	739	739	13.83
11	A'	666	666	45.53
12	A'	594	594	8.10
13	A'	426	426	2.82
14	A'	167	167	5.18
15	A"	3088	3088	5.18
16	A"	1477	1477	8.98
17	A"	1038	1038	4.51
18	A"	731	731	33.91
19	A"	585	585	3.83
20	A"	226	226	1.78
21	A"	110	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.735	0.000
C2	0.000	0.495	0.000
O3	-0.821	1.390	0.000
C4	-0.413	-0.900	0.000
C5	-0.737	-2.060	0.000
H6	1.690	1.804	0.000
H7	1.940	0.266	0.879
H8	1.940	0.266	-0.879
H9	-1.044	-3.079	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5096	2.4026	2.5091	3.5737	1.0881	1.0931	1.0931	4.5791
C2	1.5096		1.2142	1.4551	2.6593	2.1379	2.1425	2.1425	3.7235
O3	2.4026	1.2142		2.3258	3.4506	2.5454	3.1084	3.1084	4.4740
C4	2.5091	1.4551	2.3258		1.2043	3.4259	2.7695	2.7695	2.2684
C5	3.5737	2.6593	3.4506	1.2043		4.5633	3.6537	3.6537	1.0642
H6	1.0881	2.1379	2.5454	3.4259	4.5633		1.7895	1.7895	5.5967
H7	1.0931	2.1425	3.1084	2.7695	3.6537	1.7895		1.7578	4.5680
H8	1.0931	2.1425	3.1084	2.7695	3.6537	1.7895	1.7578		4.5680
H9	4.5791	3.7235	4.4740	2.2684	1.0642	5.5967	4.5680	4.5680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.428	C1	C2	C4	115.616
C2	C1	H6	109.704	C2	C1	H7	109.778
C2	C1	H8	109.778	C2	C4	C5	179.115
O3	C2	C4	120.956	C4	C5	H9	178.816
H6	C1	H7	110.255	H6	C1	H8	110.255
H7	C1	H8	107.033

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

using model chemistry: TPSSh/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	-0.208
2	C	0.050
3	O	-0.724
4	C	0.491
5	C	-0.132
6	H	0.100
7	H	0.125
8	H	0.125
9	H	0.174

	x	y	z	Total
	2.060	-2.270	0.000	3.065
CHELPG
AIM
ESP

	x	y	z
x	7.363	0.886	0.000
y	0.886	10.324	0.000
z	0.000	0.000	5.226

<r²>	117.069
(<r²>)^1/2	10.820

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

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

States and conformations

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