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	hartrees
Energy at 0K	-229.176483
Energy at 298.15K	-229.179450
HF Energy	-228.588271
Nuclear repulsion energy	143.010094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3318	43.98
2	A'	3287	3036	6.33
3	A'	3168	2927	1.18
4	A'	2328	2150	61.76
5	A'	1918	1771	182.51
6	A'	1560	1441	14.23
7	A'	1493	1379	37.67
8	A'	1293	1194	151.27
9	A'	1054	974	19.10
10	A'	785	725	17.01
11	A'	711	656	45.97
12	A'	634	585	17.53
13	A'	461	425	2.92
14	A'	191	177	3.81
15	A"	3242	2995	5.49
16	A"	1561	1442	9.98
17	A"	1113	1028	6.34
18	A"	744	688	39.77
19	A"	633	585	5.46
20	A"	264	244	0.68
21	A"	136	126	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	0.737	0.000
C2	0.000	0.499	0.000
O3	-0.815	1.387	0.000
C4	-0.417	-0.905	0.000
C5	-0.734	-2.061	0.000
H6	1.677	1.806	0.000
H7	1.935	0.276	0.878
H8	1.935	0.276	-0.878
H9	-1.029	-3.081	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5039	2.3901	2.5124	3.5711	1.0856	1.0896	1.0896	4.5721
C2	1.5039		1.2056	1.4642	2.6627	2.1260	2.1368	2.1368	3.7253
O3	2.3901	1.2056		2.3263	3.4486	2.5270	3.0936	3.0936	4.4736
C4	2.5124	1.4642	2.3263		1.1987	3.4248	2.7742	2.7742	2.2612
C5	3.5711	2.6627	3.4486	1.1987		4.5566	3.6548	3.6548	1.0626
H6	1.0856	2.1260	2.5270	3.4248	4.5566		1.7828	1.7828	5.5864
H7	1.0896	2.1368	3.0936	2.7742	3.6548	1.7828		1.7569	4.5643
H8	1.0896	2.1368	3.0936	2.7742	3.6548	1.7828	1.7569		4.5643
H9	4.5721	3.7253	4.4736	2.2612	1.0626	5.5864	4.5643	4.5643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.425	C1	C2	C4	115.650
C2	C1	H6	109.308	C2	C1	H7	109.931
C2	C1	H8	109.931	C2	C4	C5	178.843
O3	C2	C4	120.925	C4	C5	H9	179.243
H6	C1	H7	110.095	H6	C1	H8	110.095
H7	C1	H8	107.460

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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