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	hartrees
Energy at 0K	-39.912413
Energy at 298.15K	-39.915611
HF Energy	-39.912413
Nuclear repulsion energy	74.116482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3277	40.69
2	A'	3316	2996	19.19
3	A'	3202	2893	5.77
4	A'	2355	2127	62.02
5	A'	1960	1771	304.87
6	A'	1598	1444	15.15
7	A'	1538	1389	24.20
8	A'	1302	1176	164.20
9	A'	1073	969	34.23
10	A'	839	758	62.96
11	A'	779	703	26.14
12	A'	651	588	24.45
13	A'	469	423	3.26
14	A'	208	188	4.84
15	A"	3272	2956	18.85
16	A"	1602	1448	8.52
17	A"	1150	1039	3.79
18	A"	915	826	50.34
19	A"	660	596	18.10
20	A"	315	285	1.32
21	A"	128	116	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.728	0.000
C2	0.000	0.506	0.000
O3	-0.800	1.394	0.000
C4	-0.434	-0.910	0.000
C5	-0.755	-2.056	0.000
H6	1.705	1.791	0.000
H7	1.941	0.262	0.877
H8	1.941	0.262	-0.877
H9	-1.055	-3.073	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5170	2.3952	2.5350	3.5832	1.0823	1.0863	1.0863	4.5795
C2	1.5170		1.1947	1.4814	2.6716	2.1341	2.1443	2.1443	3.7312
O3	2.3952	1.1947		2.3324	3.4503	2.5357	3.0927	3.0927	4.4736
C4	2.5350	1.4814	2.3324		1.1904	3.4449	2.7905	2.7905	2.2500
C5	3.5832	2.6716	3.4503	1.1904		4.5660	3.6626	3.6626	1.0596
H6	1.0823	2.1341	2.5357	3.4449	4.5660		1.7781	1.7781	5.5914
H7	1.0863	2.1443	3.0927	2.7905	3.6626	1.7781		1.7540	4.5678
H8	1.0863	2.1443	3.0927	2.7905	3.6626	1.7781	1.7540		4.5678
H9	4.5795	3.7312	4.4736	2.2500	1.0596	5.5914	4.5678	4.5678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.651	C1	C2	C4	115.439
C2	C1	H6	109.238	C2	C1	H7	109.801
C2	C1	H8	109.801	C2	C4	C5	178.575
O3	C2	C4	120.910	C4	C5	H9	179.211
H6	C1	H7	110.158	H6	C1	H8	110.158
H7	C1	H8	107.669

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

using model chemistry: HF/CEP-121G*

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	-0.595
2	C	0.307
3	O	-0.334
4	C	0.317
5	C	-0.726
6	H	0.213
7	H	0.189
8	H	0.189
9	H	0.440

	x	y	z	Total
	2.265	-2.434	0.000	3.325
CHELPG
AIM
ESP

	x	y	z
x	5.459	0.647	0.000
y	0.647	8.726	0.000
z	0.000	0.000	3.937

<r²>	94.483
(<r²>)^1/2	9.720

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

using model chemistry: HF/CEP-121G*

States and conformations

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