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	hartrees
Energy at 0K	-40.820176
Energy at 298.15K	-40.822880
HF Energy	-40.820176
Nuclear repulsion energy	72.236933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3362	50.66
2	A'	3173	3073	21.22
3	A'	3046	2950	4.59
4	A'	2170	2101	68.61
5	A'	1628	1577	148.59
6	A'	1472	1425	31.17
7	A'	1416	1372	39.39
8	A'	1219	1181	157.41
9	A'	996	965	24.13
10	A'	742	719	14.06
11	A'	673	652	84.93
12	A'	577	558	11.82
13	A'	422	409	1.95
14	A'	142	138	3.96
15	A"	3125	3027	23.68
16	A"	1484	1437	18.62
17	A"	1060	1027	8.67
18	A"	747	723	65.76
19	A"	604	585	2.58
20	A"	259	251	1.80
21	A"	113	109	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.769	0.000
C2	0.000	0.502	0.000
O3	-0.858	1.426	0.000
C4	-0.402	-0.925	0.000
C5	-0.732	-2.132	0.000
H6	1.689	1.853	0.000
H7	1.975	0.309	0.888
H8	1.975	0.309	-0.888
H9	-1.028	-3.162	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5319	2.4559	2.5530	3.6655	1.0992	1.1038	1.1038	4.6782
C2	1.5319		1.2610	1.4824	2.7342	2.1629	2.1744	2.1744	3.8056
O3	2.4559	1.2610		2.3950	3.5610	2.5823	3.1724	3.1724	4.5916
C4	2.5530	1.4824	2.3950		1.2519	3.4768	2.8217	2.8217	2.3232
C5	3.6655	2.7342	3.5610	1.2519		4.6630	3.7519	3.7519	1.0714
H6	1.0992	2.1629	2.5823	3.4768	4.6630		1.8043	1.8043	5.7038
H7	1.1038	2.1744	3.1724	2.8217	3.7519	1.8043		1.7766	4.6751
H8	1.1038	2.1744	3.1724	2.8217	3.7519	1.8043	1.7766		4.6751
H9	4.6782	3.8056	4.5916	2.3232	1.0714	5.7038	4.6751	4.6751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.836	C1	C2	C4	115.754
C2	C1	H6	109.480	C2	C1	H7	110.113
C2	C1	H8	110.113	C2	C4	C5	179.551
O3	C2	C4	121.410	C4	C5	H9	179.228
H6	C1	H7	109.969	H6	C1	H8	109.969
H7	C1	H8	107.169

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

using model chemistry: B3LYP/CEP-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	-0.360
2	C	-0.058
3	O	-0.043
4	C	-0.195
5	C	-0.295
6	H	0.206
7	H	0.166
8	H	0.166
9	H	0.415

	x	y	z	Total
	2.430	-2.616	0.000	3.570
CHELPG
AIM
ESP

	x	y	z
x	5.575	0.781	0.000
y	0.781	9.713	0.000
z	0.000	0.000	3.343

<r²>	98.215
(<r²>)^1/2	9.910

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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