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	hartrees
Energy at 0K	-229.873418
Energy at 298.15K	-229.876179
HF Energy	-229.588920
Nuclear repulsion energy	142.759123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3470	53.03
2	A'	3169	3169	6.06
3	A'	3055	3055	0.75
4	A'	2153	2153	49.85
5	A'	1736	1736	185.62
6	A'	1476	1476	18.91
7	A'	1399	1399	33.51
8	A'	1216	1216	140.78
9	A'	987	987	30.75
10	A'	746	746	15.56
11	A'	671	671	41.26
12	A'	597	597	10.40
13	A'	439	439	2.41
14	A'	171	171	4.97
15	A"	3121	3121	3.32
16	A"	1484	1484	9.70
17	A"	1049	1049	4.85
18	A"	722	722	33.35
19	A"	593	593	4.66
20	A"	229	229	1.58
21	A"	123	123	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.735	0.000
C2	0.000	0.497	0.000
O3	-0.820	1.391	0.000
C4	-0.413	-0.900	0.000
C5	-0.735	-2.063	0.000
H6	1.689	1.802	0.000
H7	1.935	0.266	0.877
H8	1.935	0.266	-0.877
H9	-1.037	-3.081	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5062	2.3988	2.5067	3.5728	1.0856	1.0902	1.0902	4.5753
C2	1.5062		1.2129	1.4569	2.6636	2.1339	2.1366	2.1366	3.7256
O3	2.3988	1.2129		2.3268	3.4551	2.5421	3.1019	3.1019	4.4776
C4	2.5067	1.4569	2.3268		1.2068	3.4228	2.7642	2.7642	2.2688
C5	3.5728	2.6636	3.4551	1.2068		4.5616	3.6497	3.6497	1.0621
H6	1.0856	2.1339	2.5421	3.4228	4.5616		1.7851	1.7851	5.5920
H7	1.0902	2.1366	3.1019	2.7642	3.6497	1.7851		1.7540	4.5612
H8	1.0902	2.1366	3.1019	2.7642	3.6497	1.7851	1.7540		4.5612
H9	4.5753	3.7256	4.4776	2.2688	1.0621	5.5920	4.5612	4.5612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.457	C1	C2	C4	115.544
C2	C1	H6	109.769	C2	C1	H7	109.715
C2	C1	H8	109.715	C2	C4	C5	178.985
O3	C2	C4	121.000	C4	C5	H9	178.934
H6	C1	H7	110.246	H6	C1	H8	110.246
H7	C1	H8	107.110

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

using model chemistry: B2PLYP/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	-0.434
2	C	0.115
3	O	-0.673
4	C	0.295
5	C	-0.053
6	H	0.161
7	H	0.176
8	H	0.176
9	H	0.236

	x	y	z	Total
	2.085	-2.267	0.000	3.080
CHELPG
AIM
ESP

	x	y	z
x	7.167	0.782	0.000
y	0.782	10.022	0.000
z	0.000	0.000	5.178

<r²>	117.261
(<r²>)^1/2	10.829

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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