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	hartrees
Energy at 0K	-229.707914
Energy at 298.15K	-229.710471
HF Energy	-229.707914
Nuclear repulsion energy	141.858591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3388	49.38
2	A'	3102	3070	5.62
3	A'	2979	2949	0.60
4	A'	2138	2116	48.52
5	A'	1708	1691	144.03
6	A'	1406	1392	15.07
7	A'	1321	1308	37.72
8	A'	1173	1161	139.21
9	A'	941	931	27.20
10	A'	730	722	9.77
11	A'	599	593	44.51
12	A'	574	568	4.94
13	A'	417	413	3.02
14	A'	163	161	4.01
15	A"	3052	3020	2.65
16	A"	1413	1398	7.89
17	A"	999	989	6.09
18	A"	663	656	31.60
19	A"	575	569	0.83
20	A"	224	222	1.18
21	A"	108	107	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.743	0.000
C2	0.000	0.497	0.000
O3	-0.833	1.393	0.000
C4	-0.402	-0.904	0.000
C5	-0.741	-2.072	0.000
H6	1.691	1.824	0.000
H7	1.957	0.273	0.885
H8	1.957	0.273	-0.885
H9	-1.063	-3.094	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5158	2.4173	2.5127	3.5957	1.0983	1.1031	1.1031	4.6122
C2	1.5158		1.2232	1.4572	2.6737	2.1495	2.1594	2.1594	3.7450
O3	2.4173	1.2232		2.3368	3.4663	2.5601	3.1337	3.1337	4.4928
C4	2.5127	1.4572	2.3368		1.2165	3.4382	2.7807	2.7807	2.2878
C5	3.5957	2.6737	3.4663	1.2165		4.5928	3.6826	3.6826	1.0715
H6	1.0983	2.1495	2.5601	3.4382	4.5928		1.8054	1.8054	5.6367
H7	1.1031	2.1594	3.1337	2.7807	3.6826	1.8054		1.7693	4.6088
H8	1.1031	2.1594	3.1337	2.7807	3.6826	1.8054	1.7693		4.6088
H9	4.6122	3.7450	4.4928	2.2878	1.0715	5.6367	4.6088	4.6088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.548	C1	C2	C4	115.363
C2	C1	H6	109.589	C2	C1	H7	110.088
C2	C1	H8	110.088	C2	C4	C5	179.825
O3	C2	C4	121.089	C4	C5	H9	178.681
H6	C1	H7	110.199	H6	C1	H8	110.199
H7	C1	H8	106.642

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.514
2	C	0.240
3	O	-0.248
4	C	0.280
5	C	-0.448
6	H	0.155
7	H	0.162
8	H	0.162
9	H	0.210

	x	y	z
x	6.045	1.133	0.000
y	1.133	9.470	0.000
z	0.000	0.000	3.952

<r²>	117.631
(<r²>)^1/2	10.846

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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