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	hartrees
Energy at 0K	-229.599612
Energy at 298.15K	-229.602510
HF Energy	-229.428821
Nuclear repulsion energy	141.131167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3506	43.35
2	A'	3191	3191	7.67
3	A'	3069	3069	2.04
4	A'	2165	2165	62.67
5	A'	1642	1642	91.24
6	A'	1524	1524	31.00
7	A'	1457	1457	27.46
8	A'	1248	1248	144.69
9	A'	1028	1028	27.52
10	A'	755	755	11.14
11	A'	709	709	47.16
12	A'	623	623	24.61
13	A'	447	447	2.54
14	A'	190	190	4.11
15	A"	3140	3140	7.71
16	A"	1533	1533	12.68
17	A"	1093	1093	5.46
18	A"	725	725	42.33
19	A"	635	635	6.57
20	A"	259	259	1.28
21	A"	122	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	0.782	0.000
C2	0.000	0.482	0.000
O3	-0.862	1.391	0.000
C4	-0.382	-0.922	0.000
C5	-0.708	-2.100	0.000
H6	1.628	1.863	0.000
H7	1.960	0.343	0.883
H8	1.960	0.343	-0.883
H9	-1.004	-3.123	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5118	2.4216	2.5252	3.6191	1.0911	1.0960	1.0960	4.6293
C2	1.5118		1.2531	1.4549	2.6769	2.1348	2.1542	2.1542	3.7423
O3	2.4216	1.2531		2.3627	3.4947	2.5338	3.1371	3.1371	4.5169
C4	2.5252	1.4549	2.3627		1.2221	3.4346	2.8048	2.8048	2.2875
C5	3.6191	2.6769	3.4947	1.2221		4.6000	3.7238	3.7238	1.0654
H6	1.0911	2.1348	2.5338	3.4346	4.6000		1.7889	1.7889	5.6384
H7	1.0960	2.1542	3.1371	2.8048	3.7238	1.7889		1.7666	4.6460
H8	1.0960	2.1542	3.1371	2.8048	3.7238	1.7889	1.7666		4.6460
H9	4.6293	3.7423	4.5169	2.2875	1.0654	5.6384	4.6460	4.6460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.008	C1	C2	C4	116.674
C2	C1	H6	109.134	C2	C1	H7	110.384
C2	C1	H8	110.384	C2	C4	C5	179.770
O3	C2	C4	121.318	C4	C5	H9	179.280
H6	C1	H7	109.760	H6	C1	H8	109.760
H7	C1	H8	107.402

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

using model chemistry: B2PLYP/6-31G

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	-0.467
2	C	0.345
3	O	-0.370
4	C	0.083
5	C	-0.398
6	H	0.182
7	H	0.174
8	H	0.174
9	H	0.277

	x	y	z	Total
	2.095	-2.467	0.000	3.237
CHELPG
AIM
ESP

	x	y	z
x	5.045	0.690	0.000
y	0.690	8.725	0.000
z	0.000	0.000	3.152

<r²>	119.167
(<r²>)^1/2	10.916

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

using model chemistry: B2PLYP/6-31G

States and conformations

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