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	hartrees
Energy at 0K	-229.636353
Energy at 298.15K	-229.639122
HF Energy	-228.667276
Nuclear repulsion energy	142.823386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3291	57.12
2	A'	3216	3031	3.79
3	A'	3087	2910	0.40
4	A'	2123	2001	46.93
5	A'	1737	1638	138.26
6	A'	1483	1398	18.03
7	A'	1401	1321	41.08
8	A'	1231	1160	130.52
9	A'	995	938	20.13
10	A'	758	715	15.43
11	A'	676	637	37.66
12	A'	593	559	10.47
13	A'	437	412	2.01
14	A'	164	155	4.57
15	A"	3171	2989	1.58
16	A"	1491	1406	10.36
17	A"	1046	986	4.41
18	A"	692	653	35.41
19	A"	590	556	3.13
20	A"	227	214	1.29
21	A"	139	131	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	0.732	0.000
C2	0.000	0.499	0.000
O3	-0.821	1.394	0.000
C4	-0.409	-0.895	0.000
C5	-0.728	-2.067	0.000
H6	1.688	1.796	0.000
H7	1.923	0.261	0.876
H8	1.923	0.261	-0.876
H9	-1.023	-3.087	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4988	2.3954	2.4942	3.5651	1.0843	1.0886	1.0886	4.5664
C2	1.4988		1.2149	1.4536	2.6673	2.1288	2.1263	2.1263	3.7295
O3	2.3954	1.2149		2.3266	3.4625	2.5414	3.0956	3.0956	4.4862
C4	2.4942	1.4536	2.3266		1.2138	3.4124	2.7464	2.7464	2.2760
C5	3.5651	2.6673	3.4625	1.2138		4.5562	3.6344	3.6344	1.0622
H6	1.0843	2.1288	2.5414	3.4124	4.5562		1.7834	1.7834	5.5853
H7	1.0886	2.1263	3.0956	2.7464	3.6344	1.7834		1.7522	4.5442
H8	1.0886	2.1263	3.0956	2.7464	3.6344	1.7834	1.7522		4.5442
H9	4.5664	3.7295	4.4862	2.2760	1.0622	5.5853	4.5442	4.5442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.609	C1	C2	C4	115.294
C2	C1	H6	109.962	C2	C1	H7	109.506
C2	C1	H8	109.506	C2	C4	C5	178.834
O3	C2	C4	121.097	C4	C5	H9	179.079
H6	C1	H7	110.321	H6	C1	H8	110.321
H7	C1	H8	107.176

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

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