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	hartrees
Energy at 0K	-228.453447
Energy at 298.15K	-228.456411
HF Energy	-228.453447
Nuclear repulsion energy	142.226598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3377	46.17
2	A'	3187	3070	4.94
3	A'	3072	2959	0.31
4	A'	2237	2155	53.34
5	A'	1741	1677	99.55
6	A'	1507	1452	20.93
7	A'	1434	1381	46.62
8	A'	1211	1166	149.15
9	A'	1002	965	37.97
10	A'	772	743	46.60
11	A'	745	718	11.37
12	A'	629	606	19.95
13	A'	438	422	2.17
14	A'	184	177	4.34
15	A"	3140	3025	1.89
16	A"	1530	1474	15.68
17	A"	1087	1047	9.94
18	A"	834	803	33.24
19	A"	657	633	7.45
20	A"	278	268	4.89
21	A"	111	107	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.715	0.000
C2	0.000	0.497	0.000
O3	-0.831	1.407	0.000
C4	-0.380	-0.904	0.000
C5	-0.757	-2.051	0.000
H6	1.711	1.785	0.000
H7	1.936	0.243	0.885
H8	1.936	0.243	-0.885
H9	-1.071	-3.067	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5088	2.4250	2.4756	3.5653	1.0922	1.0969	1.0969	4.5691
C2	1.5088		1.2330	1.4513	2.6576	2.1421	2.1436	2.1436	3.7208
O3	2.4250	1.2330		2.3549	3.4589	2.5704	3.1299	3.1299	4.4802
C4	2.4756	1.4513	2.3549		1.2073	3.4065	2.7312	2.7312	2.2704
C5	3.5653	2.6576	3.4589	1.2073		4.5615	3.6459	3.6459	1.0633
H6	1.0922	2.1421	2.5704	3.4065	4.5615		1.7929	1.7929	5.5931
H7	1.0969	2.1436	3.1299	2.7312	3.6459	1.7929		1.7705	4.5581
H8	1.0969	2.1436	3.1299	2.7312	3.6459	1.7929	1.7705		4.5581
H9	4.5691	3.7208	4.4802	2.2704	1.0633	5.5931	4.5581	4.5581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.069	C1	C2	C4	113.497
C2	C1	H6	109.852	C2	C1	H7	109.698
C2	C1	H8	109.698	C2	C4	C5	176.978
O3	C2	C4	122.434	C4	C5	H9	179.024
H6	C1	H7	109.969	H6	C1	H8	109.969
H7	C1	H8	107.623

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

using model chemistry: HSEh1PBE/3-21G

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	-0.695
2	C	0.315
3	O	-0.400
4	C	0.082
5	C	-0.358
6	H	0.254
7	H	0.252
8	H	0.252
9	H	0.299

	x	y	z	Total
	1.854	-2.240	0.000	2.908
CHELPG
AIM
ESP

	x	y	z
x	4.775	0.972	0.000
y	0.972	8.237	0.000
z	0.000	0.000	2.853

<r²>	117.018
(<r²>)^1/2	10.818

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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