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	hartrees
Energy at 0K	-229.972862
Energy at 298.15K	-229.975578
HF Energy	-229.972862
Nuclear repulsion energy	142.198506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3341	43.26
2	A'	3168	3035	7.96
3	A'	3054	2926	1.32
4	A'	2212	2119	57.13
5	A'	1780	1705	168.85
6	A'	1491	1428	15.44
7	A'	1412	1352	30.47
8	A'	1219	1168	152.66
9	A'	990	948	30.85
10	A'	747	716	12.09
11	A'	626	600	50.03
12	A'	600	575	5.94
13	A'	437	419	2.99
14	A'	175	168	3.55
15	A"	3115	2984	6.40
16	A"	1497	1434	9.12
17	A"	1056	1011	6.21
18	A"	685	656	35.90
19	A"	598	573	1.60
20	A"	245	235	0.59
21	A"	121	116	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.736	0.000
C2	0.000	0.496	0.000
O3	-0.821	1.396	0.000
C4	-0.415	-0.903	0.000
C5	-0.744	-2.067	0.000
H6	1.693	1.810	0.000
H7	1.953	0.271	0.882
H8	1.953	0.271	-0.882
H9	-1.053	-3.089	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5148	2.4089	2.5174	3.5878	1.0920	1.0967	1.0967	4.5963
C2	1.5148		1.2180	1.4596	2.6690	2.1427	2.1546	2.1546	3.7364
O3	2.4089	1.2180		2.3346	3.4639	2.5475	3.1205	3.1205	4.4905
C4	2.5174	1.4596	2.3346		1.2096	3.4356	2.7863	2.7863	2.2769
C5	3.5878	2.6690	3.4639	1.2096		4.5791	3.6765	3.6765	1.0674
H6	1.0920	2.1427	2.5475	3.4356	4.5791		1.7927	1.7927	5.6158
H7	1.0967	2.1546	3.1205	2.7863	3.6765	1.7927		1.7637	4.5938
H8	1.0967	2.1546	3.1205	2.7863	3.6765	1.7927	1.7637		4.5938
H9	4.5963	3.7364	4.4905	2.2769	1.0674	5.6158	4.5938	4.5938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.276	C1	C2	C4	115.625
C2	C1	H6	109.490	C2	C1	H7	110.152
C2	C1	H8	110.152	C2	C4	C5	179.249
O3	C2	C4	121.099	C4	C5	H9	178.898
H6	C1	H7	109.987	H6	C1	H8	109.987
H7	C1	H8	107.045

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

using model chemistry: B3LYPultrafine/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	-0.524
2	C	0.323
3	O	-0.404
4	C	0.325
5	C	-0.479
6	H	0.184
7	H	0.181
8	H	0.181
9	H	0.213

	x	y	z	Total
	1.916	-2.264	0.000	2.966
CHELPG
AIM
ESP

	x	y	z
x	5.310	0.951	0.000
y	0.951	8.915	0.000
z	0.000	0.000	3.395

<r²>	117.391
(<r²>)^1/2	10.835

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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