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	hartrees
Energy at 0K	-229.689631
Energy at 298.15K	-229.692154
HF Energy	-229.689631
Nuclear repulsion energy	141.443899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3358	42.13
2	A'	3109	3058	6.18
3	A'	2989	2940	0.80
4	A'	2140	2105	48.73
5	A'	1710	1682	144.33
6	A'	1440	1416	17.32
7	A'	1354	1332	39.32
8	A'	1187	1167	148.71
9	A'	954	939	27.25
10	A'	734	722	9.69
11	A'	588	579	32.23
12	A'	556	547	22.75
13	A'	421	415	2.97
14	A'	162	160	3.77
15	A"	3057	3007	3.99
16	A"	1445	1422	10.17
17	A"	1013	996	6.63
18	A"	634	624	36.15
19	A"	572	563	0.02
20	A"	227	224	0.81
21	A"	113	112	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.758	0.000
C2	0.000	0.496	0.000
O3	-0.845	1.389	0.000
C4	-0.397	-0.909	0.000
C5	-0.730	-2.084	0.000
H6	1.676	1.843	0.000
H7	1.964	0.296	0.887
H8	1.964	0.296	-0.887
H9	-1.050	-3.111	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5170	2.4224	2.5206	3.6093	1.0998	1.1046	1.1046	4.6308
C2	1.5170		1.2298	1.4594	2.6813	2.1501	2.1637	2.1637	3.7564
O3	2.4224	1.2298		2.3417	3.4758	2.5607	3.1412	3.1412	4.5052
C4	2.5206	1.4594	2.3417		1.2219	3.4447	2.7943	2.7943	2.2971
C5	3.6093	2.6813	3.4758	1.2219		4.6056	3.7025	3.7025	1.0753
H6	1.0998	2.1501	2.5607	3.4447	4.6056		1.8060	1.8060	5.6543
H7	1.1046	2.1637	3.1412	2.7943	3.7025	1.8060		1.7735	4.6344
H8	1.1046	2.1637	3.1412	2.7943	3.7025	1.8060	1.7735		4.6344
H9	4.6308	3.7564	4.5052	2.2971	1.0753	5.6543	4.6344	4.6344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.410	C1	C2	C4	115.729
C2	C1	H6	109.467	C2	C1	H7	110.253
C2	C1	H8	110.253	C2	C4	C5	179.917
O3	C2	C4	120.861	C4	C5	H9	178.524
H6	C1	H7	110.025	H6	C1	H8	110.025
H7	C1	H8	106.788

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.566
2	C	0.283
3	O	-0.374
4	C	0.327
5	C	-0.471
6	H	0.196
7	H	0.195
8	H	0.195
9	H	0.215

	x	y	z	Total
	1.869	-2.151	0.000	2.849
CHELPG
AIM
ESP

	x	y	z
x	5.584	1.073	0.000
y	1.073	9.339	0.000
z	0.000	0.000	3.459

<r²>	118.249
(<r²>)^1/2	10.874

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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