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	hartrees
Energy at 0K	-229.952365
Energy at 298.15K	-229.955145
HF Energy	-229.952365
Nuclear repulsion energy	143.443872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3473	49.66
2	A'	3177	3177	5.79
3	A'	3060	3060	0.44
4	A'	2216	2216	48.85
5	A'	1801	1801	218.09
6	A'	1459	1459	17.61
7	A'	1383	1383	44.61
8	A'	1219	1219	146.22
9	A'	981	981	23.63
10	A'	754	754	15.04
11	A'	692	692	40.74
12	A'	604	604	12.86
13	A'	435	435	2.74
14	A'	172	172	5.15
15	A"	3128	3128	2.55
16	A"	1465	1465	10.27
17	A"	1039	1039	5.97
18	A"	749	749	32.61
19	A"	595	595	4.94
20	A"	233	233	1.78
21	A"	116	116	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	0.727	0.000
C2	0.000	0.497	0.000
O3	-0.811	1.387	0.000
C4	-0.415	-0.895	0.000
C5	-0.735	-2.051	0.000
H6	1.687	1.792	0.000
H7	1.927	0.256	0.875
H8	1.927	0.256	-0.875
H9	-1.036	-3.069	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4988	2.3854	2.4957	3.5532	1.0845	1.0892	1.0892	4.5549
C2	1.4988		1.2038	1.4534	2.6517	2.1265	2.1302	2.1302	3.7139
O3	2.3854	1.2038		2.3163	3.4381	2.5311	3.0890	3.0890	4.4615
C4	2.4957	1.4534	2.3163		1.1985	3.4120	2.7531	2.7531	2.2606
C5	3.5532	2.6517	3.4381	1.1985		4.5420	3.6296	3.6296	1.0622
H6	1.0845	2.1265	2.5311	3.4120	4.5420		1.7835	1.7835	5.5717
H7	1.0892	2.1302	3.0890	2.7531	3.6296	1.7835		1.7505	4.5393
H8	1.0892	2.1302	3.0890	2.7531	3.6296	1.7835	1.7505		4.5393
H9	4.5549	3.7139	4.4615	2.2606	1.0622	5.5717	4.5393	4.5393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.553	C1	C2	C4	115.420
C2	C1	H6	109.771	C2	C1	H7	109.779
C2	C1	H8	109.779	C2	C4	C5	178.857
O3	C2	C4	121.027	C4	C5	H9	178.983
H6	C1	H7	110.264	H6	C1	H8	110.264
H7	C1	H8	106.942

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

using model chemistry: B1B95/6-311+G(3df,2p)

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	-0.498
2	C	0.154
3	O	-0.678
4	C	0.302
5	C	-0.062
6	H	0.169
7	H	0.188
8	H	0.188
9	H	0.237

	x	y	z	Total
	2.099	-2.262	0.000	3.086
CHELPG
AIM
ESP

	x	y	z
x	7.142	0.826	0.000
y	0.826	9.993	0.000
z	0.000	0.000	5.135

<r²>	116.053
(<r²>)^1/2	10.773

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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