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	hartrees
Energy at 0K	-228.425069
Energy at 298.15K	-228.427840
HF Energy	-228.425069
Nuclear repulsion energy	140.953554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3382	41.46
2	A'	3098	3070	6.54
3	A'	2984	2957	0.41
4	A'	2143	2124	46.22
5	A'	1640	1625	78.84
6	A'	1463	1449	22.50
7	A'	1379	1366	41.92
8	A'	1161	1150	140.00
9	A'	956	947	47.62
10	A'	716	709	9.89
11	A'	692	686	45.28
12	A'	599	593	14.18
13	A'	419	416	1.95
14	A'	173	171	4.47
15	A"	3048	3020	2.77
16	A"	1485	1472	13.92
17	A"	1043	1034	8.64
18	A"	757	750	32.01
19	A"	628	622	4.72
20	A"	257	254	4.92
21	A"	111	110	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.740	0.000
C2	0.000	0.497	0.000
O3	-0.858	1.404	0.000
C4	-0.362	-0.916	0.000
C5	-0.753	-2.072	0.000
H6	1.705	1.822	0.000
H7	1.956	0.269	0.892
H8	1.956	0.269	-0.892
H9	-1.077	-3.093	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5220	2.4520	2.4939	3.6051	1.1007	1.1057	1.1057	4.6204
C2	1.5220		1.2487	1.4589	2.6771	2.1593	2.1615	2.1615	3.7480
O3	2.4520	1.2487		2.3731	3.4777	2.5967	3.1623	3.1623	4.5025
C4	2.4939	1.4589	2.3731		1.2201	3.4308	2.7516	2.7516	2.2911
C5	3.6051	2.6771	3.4777	1.2201		4.6050	3.6898	3.6898	1.0712
H6	1.1007	2.1593	2.5967	3.4308	4.6050		1.8083	1.8083	5.6478
H7	1.1057	2.1615	3.1623	2.7516	3.6898	1.8083		1.7834	4.6150
H8	1.1057	2.1615	3.1623	2.7516	3.6898	1.8083	1.7834		4.6150
H9	4.6204	3.7480	4.5025	2.2911	1.0712	5.6478	4.6150	4.6150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.202	C1	C2	C4	113.557
C2	C1	H6	109.796	C2	C1	H7	109.671
C2	C1	H8	109.671	C2	C4	C5	175.644
O3	C2	C4	122.242	C4	C5	H9	178.896
H6	C1	H7	110.085	H6	C1	H8	110.085
H7	C1	H8	107.502

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.660
2	C	0.240
3	O	-0.363
4	C	0.132
5	C	-0.333
6	H	0.239
7	H	0.241
8	H	0.241
9	H	0.264

	x	y	z	Total
	1.746	-2.071	0.000	2.709
CHELPG
AIM
ESP

	x	y	z
x	5.074	1.134	0.000
y	1.134	8.665	0.000
z	0.000	0.000	2.922

<r²>	118.691
(<r²>)^1/2	10.895

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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