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	hartrees
Energy at 0K	-229.895970
Energy at 298.15K	-229.898723
HF Energy	-229.895970
Nuclear repulsion energy	142.241909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3360	53.94
2	A'	3179	3068	4.44
3	A'	3050	2943	0.51
4	A'	2208	2130	52.03
5	A'	1790	1727	184.86
6	A'	1426	1376	16.78
7	A'	1362	1314	51.30
8	A'	1212	1170	148.58
9	A'	973	939	22.07
10	A'	753	727	13.89
11	A'	666	643	40.35
12	A'	599	578	10.49
13	A'	433	418	2.61
14	A'	172	166	4.13
15	A"	3130	3021	2.36
16	A"	1434	1384	10.22
17	A"	1028	992	7.46
18	A"	730	705	27.52
19	A"	596	575	2.81
20	A"	238	230	1.95
21	A"	116	112	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	0.753	0.000
C2	0.000	0.500	0.000
O3	-0.833	1.383	0.000
C4	-0.399	-0.906	0.000
C5	-0.730	-2.075	0.000
H6	1.675	1.834	0.000
H7	1.947	0.286	0.885
H8	1.947	0.286	-0.885
H9	-1.038	-3.103	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5064	2.4019	2.5106	3.5924	1.0972	1.1020	1.1020	4.6088
C2	1.5064		1.2143	1.4616	2.6762	2.1411	2.1489	2.1489	3.7499
O3	2.4019	1.2143		2.3306	3.4599	2.5476	3.1164	3.1164	4.4916
C4	2.5106	1.4616	2.3306		1.2146	3.4364	2.7762	2.7762	2.2882
C5	3.5924	2.6762	3.4599	1.2146		4.5894	3.6775	3.6775	1.0737
H6	1.0972	2.1411	2.5476	3.4364	4.5894		1.8034	1.8034	5.6337
H7	1.1020	2.1489	3.1164	2.7762	3.6775	1.8034		1.7699	4.6026
H8	1.1020	2.1489	3.1164	2.7762	3.6775	1.8034	1.7699		4.6026
H9	4.6088	3.7499	4.4916	2.2882	1.0737	5.6337	4.6026	4.6026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.616	C1	C2	C4	115.529
C2	C1	H6	109.641	C2	C1	H7	109.979
C2	C1	H8	109.979	C2	C4	C5	179.987
O3	C2	C4	120.855	C4	C5	H9	179.146
H6	C1	H7	110.178	H6	C1	H8	110.178
H7	C1	H8	106.850

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.073
2	C	-0.049
3	O	-0.181
4	C	0.434
5	C	-0.375
6	H	0.065
7	H	0.078
8	H	0.078
9	H	0.023

	x	y	z	Total
	1.933	-2.082	0.000	2.840
CHELPG
AIM
ESP

	x	y	z
x	5.691	1.056	0.000
y	1.056	9.170	0.000
z	0.000	0.000	3.662

<r²>	117.394
(<r²>)^1/2	10.835

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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