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	hartrees
Energy at 0K	-229.986056
Energy at 298.15K	-229.988726
HF Energy	-229.986056
Nuclear repulsion energy	142.072275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3338	44.28
2	A'	3170	3039	9.50
3	A'	3050	2924	1.92
4	A'	2192	2102	53.38
5	A'	1755	1683	162.19
6	A'	1486	1424	15.33
7	A'	1400	1342	27.56
8	A'	1213	1163	151.93
9	A'	982	941	31.71
10	A'	743	713	11.61
11	A'	634	608	52.37
12	A'	590	565	5.43
13	A'	425	407	3.15
14	A'	167	161	3.74
15	A"	3118	2989	7.64
16	A"	1494	1432	8.03
17	A"	1043	1000	5.34
18	A"	698	669	36.96
19	A"	588	563	1.56
20	A"	238	228	0.84
21	A"	110	105	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.746	0.000
C2	0.000	0.495	0.000
O3	-0.831	1.392	0.000
C4	-0.408	-0.905	0.000
C5	-0.735	-2.073	0.000
H6	1.680	1.820	0.000
H7	1.951	0.283	0.881
H8	1.951	0.283	-0.881
H9	-1.044	-3.094	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5145	2.4123	2.5177	3.5931	1.0907	1.0954	1.0954	4.6022
C2	1.5145		1.2227	1.4577	2.6706	2.1403	2.1514	2.1514	3.7371
O3	2.4123	1.2227		2.3354	3.4660	2.5472	3.1215	3.1215	4.4905
C4	2.5177	1.4577	2.3354		1.2130	3.4331	2.7843	2.7843	2.2794
C5	3.5931	2.6706	3.4660	1.2130		4.5815	3.6801	3.6801	1.0666
H6	1.0907	2.1403	2.5472	3.4331	4.5815		1.7923	1.7923	5.6187
H7	1.0954	2.1514	3.1215	2.7843	3.6801	1.7923		1.7627	4.5992
H8	1.0954	2.1514	3.1215	2.7843	3.6801	1.7923	1.7627		4.5992
H9	4.6022	3.7371	4.4905	2.2794	1.0666	5.6187	4.5992	4.5992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.251	C1	C2	C4	115.781
C2	C1	H6	109.401	C2	C1	H7	109.997
C2	C1	H8	109.997	C2	C4	C5	179.416
O3	C2	C4	120.969	C4	C5	H9	178.796
H6	C1	H7	110.142	H6	C1	H8	110.142
H7	C1	H8	107.137

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

using model chemistry: TPSSh/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	-0.435
2	C	0.325
3	O	-0.409
4	C	0.245
5	C	-0.415
6	H	0.161
7	H	0.157
8	H	0.157
9	H	0.215

	x	y	z	Total
	1.934	-2.228	0.000	2.950
CHELPG
AIM
ESP

	x	y	z
x	5.438	0.990	0.000
y	0.990	9.144	0.000
z	0.000	0.000	3.461

<r²>	117.437
(<r²>)^1/2	10.837

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

using model chemistry: TPSSh/6-31G**

States and conformations

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