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	hartrees
Energy at 0K	-229.992447
Energy at 298.15K	-229.995199
HF Energy	-229.992447
Nuclear repulsion energy	142.667812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3372	50.21
2	A'	3154	3043	7.39
3	A'	3040	2933	1.02
4	A'	2211	2134	56.60
5	A'	1778	1716	168.62
6	A'	1459	1408	13.63
7	A'	1381	1333	28.73
8	A'	1206	1164	143.52
9	A'	977	943	31.52
10	A'	743	717	11.84
11	A'	649	626	42.70
12	A'	602	581	8.67
13	A'	435	419	3.11
14	A'	176	170	3.71
15	A"	3104	2995	4.65
16	A"	1467	1416	7.35
17	A"	1044	1007	5.97
18	A"	711	686	31.99
19	A"	600	579	2.85
20	A"	241	232	0.87
21	A"	121	117	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.719	0.000
C2	0.000	0.497	0.000
O3	-0.808	1.399	0.000
C4	-0.421	-0.897	0.000
C5	-0.755	-2.053	0.000
H6	1.710	1.789	0.000
H7	1.946	0.245	0.880
H8	1.946	0.245	-0.880
H9	-1.068	-3.069	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5138	2.4036	2.5081	3.5717	1.0908	1.0954	1.0954	4.5749
C2	1.5138		1.2108	1.4562	2.6599	2.1430	2.1505	2.1505	3.7229
O3	2.4036	1.2108		2.3283	3.4529	2.5479	3.1128	3.1128	4.4760
C4	2.5081	1.4562	2.3283		1.2037	3.4283	2.7713	2.7713	2.2667
C5	3.5717	2.6599	3.4529	1.2037		4.5647	3.6538	3.6538	1.0631
H6	1.0908	2.1430	2.5479	3.4283	4.5647		1.7924	1.7924	5.5961
H7	1.0954	2.1505	3.1128	2.7713	3.6538	1.7924		1.7601	4.5653
H8	1.0954	2.1505	3.1128	2.7713	3.6538	1.7924	1.7601		4.5653
H9	4.5749	3.7229	4.4760	2.2667	1.0631	5.5961	4.5653	4.5653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.435	C1	C2	C4	115.217
C2	C1	H6	109.654	C2	C1	H7	109.978
C2	C1	H8	109.978	C2	C4	C5	179.294
O3	C2	C4	121.348	C4	C5	H9	178.970
H6	C1	H7	110.141	H6	C1	H8	110.141
H7	C1	H8	106.914

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

using model chemistry: B3LYP/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	-0.479
2	C	0.269
3	O	-0.269
4	C	0.259
5	C	-0.444
6	H	0.146
7	H	0.150
8	H	0.150
9	H	0.218

	x	y	z	Total
	1.848	-2.186	0.000	2.863
CHELPG
AIM
ESP

	x	y	z
x	5.770	1.013	0.000
y	1.013	9.034	0.000
z	0.000	0.000	3.876

<r²>	116.685
(<r²>)^1/2	10.802

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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