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	hartrees
Energy at 0K	-226.675361
Energy at 298.15K	-226.677870
HF Energy	-226.559703
Nuclear repulsion energy	138.936126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3704	110.78
2	A'	3537	3537	0.20
3	A'	3347	3347	1.17
4	A'	2300	2300	82.31
5	A'	1763	1763	19.37
6	A'	1676	1676	10.42
7	A'	1555	1555	2.64
8	A'	1246	1246	121.07
9	A'	1061	1061	21.89
10	A'	755	755	13.93
11	A'	751	751	15.83
12	A'	606	606	6.79
13	A'	420	420	1.08
14	A'	170	170	1.26
15	A"	3518	3518	0.04
16	A"	1679	1679	4.48
17	A"	1119	1119	4.51
18	A"	767	767	13.25
19	A"	591	591	1.10
20	A"	246	246	0.68
21	A"	127	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.551	0.704	0.000
C2	0.000	0.508	0.000
O3	-0.821	1.465	0.000
C4	-0.437	-0.929	0.000
C5	-0.794	-2.089	0.000
H6	1.790	1.778	0.000
H7	1.988	0.231	0.892
H8	1.988	0.231	-0.892
H9	-1.112	-3.121	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5631	2.4909	2.5733	3.6468	1.0996	1.1010	1.1010	4.6609
C2	1.5631		1.2608	1.5026	2.7155	2.1946	2.1968	2.1968	3.7956
O3	2.4909	1.2608		2.4247	3.5535	2.6301	3.1956	3.1956	4.5947
C4	2.5733	1.5026	2.4247		1.2129	3.5057	2.8328	2.8328	2.2930
C5	3.6468	2.7155	3.5535	1.2129		4.6504	3.7304	3.7304	1.0801
H6	1.0996	2.1946	2.6301	3.5057	4.6504		1.7969	1.7969	5.6938
H7	1.1010	2.1968	3.1956	2.8328	3.7304	1.7969		1.7849	4.6521
H8	1.1010	2.1968	3.1956	2.8328	3.7304	1.7969	1.7849		4.6521
H9	4.6609	3.7956	4.5947	2.2930	1.0801	5.6938	4.6521	4.6521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.434	C1	C2	C4	114.135
C2	C1	H6	109.789	C2	C1	H7	109.880
C2	C1	H8	109.880	C2	C4	C5	179.821
O3	C2	C4	122.431	C4	C5	H9	179.956
H6	C1	H7	109.479	H6	C1	H8	109.479
H7	C1	H8	108.311

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

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

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