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	hartrees
Energy at 0K	-228.682584
Energy at 298.15K	-228.685744
HF Energy	-228.682584
Nuclear repulsion energy	144.035212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3275	50.07
2	A'	3284	2976	12.97
3	A'	3176	2879	2.42
4	A'	2374	2152	55.81
5	A'	1977	1792	291.90
6	A'	1581	1433	14.74
7	A'	1525	1382	27.76
8	A'	1303	1181	157.99
9	A'	1070	970	33.79
10	A'	819	743	44.33
11	A'	784	710	24.38
12	A'	655	594	21.12
13	A'	476	431	3.16
14	A'	204	185	5.30
15	A"	3235	2932	9.62
16	A"	1590	1442	8.69
17	A"	1149	1042	6.60
18	A"	875	793	36.22
19	A"	655	593	12.91
20	A"	272	246	1.81
21	A"	140	127	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.719	0.000
C2	0.000	0.502	0.000
O3	-0.789	1.384	0.000
C4	-0.437	-0.899	0.000
C5	-0.746	-2.039	0.000
H6	1.698	1.777	0.000
H7	1.924	0.250	0.874
H8	1.924	0.250	-0.874
H9	-1.066	-3.044	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5031	2.3712	2.5136	3.5482	1.0789	1.0833	1.0833	4.5470
C2	1.5031		1.1827	1.4676	2.6482	2.1230	2.1277	2.1277	3.7027
O3	2.3712	1.1827		2.3095	3.4227	2.5175	3.0667	3.0667	4.4359
C4	2.5136	1.4676	2.3095		1.1810	3.4228	2.7667	2.7667	2.2352
C5	3.5482	2.6482	3.4227	1.1810		4.5310	3.6232	3.6232	1.0547
H6	1.0789	2.1230	2.5175	3.4228	4.5310		1.7735	1.7735	5.5566
H7	1.0833	2.1277	3.0667	2.7667	3.6232	1.7735		1.7480	4.5333
H8	1.0833	2.1277	3.0667	2.7667	3.6232	1.7735	1.7480		4.5333
H9	4.5470	3.7027	4.4359	2.2352	1.0547	5.5566	4.5333	4.5333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.549	C1	C2	C4	115.584
C2	C1	H6	109.526	C2	C1	H7	109.642
C2	C1	H8	109.642	C2	C4	C5	177.858
O3	C2	C4	120.868	C4	C5	H9	177.479
H6	C1	H7	110.218	H6	C1	H8	110.218
H7	C1	H8	107.568

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

using model chemistry: HF/Def2TZVPP

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	-0.194
2	C	0.205
3	O	-0.381
4	C	-0.200
5	C	0.111
6	H	0.103
7	H	0.078
8	H	0.078
9	H	0.200

	x	y	z	Total
	2.227	-2.334	0.000	3.226
CHELPG
AIM
ESP

	x	y	z
x	6.115	0.663	0.000
y	0.663	8.939	0.000
z	0.000	0.000	4.553

<r²>	115.858
(<r²>)^1/2	10.764

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

using model chemistry: HF/Def2TZVPP

States and conformations

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