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	hartrees
Energy at 0K	-229.603248
Energy at 298.15K	-229.596713
HF Energy	-228.586810
Nuclear repulsion energy	143.521019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3647	43.16
2	A'	3316	3316	12.59
3	A'	3200	3200	3.22
4	A'	2397	2397	69.40
5	A'	2008	2008	282.12
6	A'	1599	1599	13.22
7	A'	1536	1536	29.16
8	A'	1312	1312	165.56
9	A'	1077	1077	29.01
10	A'	793	793	19.78
11	A'	778	778	45.47
12	A'	655	655	19.52
13	A'	472	472	3.53
14	A'	200	200	4.05
15	A"	3268	3268	11.00
16	A"	1605	1605	8.00
17	A"	1150	1150	7.22
18	A"	843	843	33.08
19	A"	654	654	11.10
20	A"	271	271	0.80
21	A"	136	136	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.712	0.000
C2	0.000	0.506	0.000
O3	-0.784	1.394	0.000
C4	-0.441	-0.899	0.000
C5	-0.763	-2.044	0.000
H6	1.714	1.774	0.000
H7	1.934	0.241	0.877
H8	1.934	0.241	-0.877
H9	-1.064	-3.061	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5096	2.3794	2.5186	3.5633	1.0837	1.0879	1.0879	4.5592
C2	1.5096		1.1849	1.4720	2.6616	2.1319	2.1404	2.1404	3.7218
O3	2.3794	1.1849		2.3185	3.4385	2.5265	3.0803	3.0803	4.4636
C4	2.5186	1.4720	2.3185		1.1900	3.4327	2.7767	2.7767	2.2501
C5	3.5633	2.6616	3.4385	1.1900		4.5508	3.6425	3.6425	1.0602
H6	1.0837	2.1319	2.5265	3.4327	4.5508		1.7792	1.7792	5.5757
H7	1.0879	2.1404	3.0803	2.7767	3.6425	1.7792		1.7539	4.5459
H8	1.0879	2.1404	3.0803	2.7767	3.6425	1.7792	1.7539		4.5459
H9	4.5592	3.7218	4.4636	2.2501	1.0602	5.5757	4.5459	4.5459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.570	C1	C2	C4	115.276
C2	C1	H6	109.483	C2	C1	H7	109.913
C2	C1	H8	109.913	C2	C4	C5	178.283
O3	C2	C4	121.154	C4	C5	H9	179.166
H6	C1	H7	110.034	H6	C1	H8	110.034
H7	C1	H8	107.440

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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