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	hartrees
Energy at 0K	-227.078464
Energy at 298.15K	-227.080876
HF Energy	-227.078464
Nuclear repulsion energy	139.045570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3665	116.00
2	A'	3496	3496	0.33
3	A'	3308	3308	2.48
4	A'	2320	2320	95.54
5	A'	1767	1767	23.40
6	A'	1657	1657	9.60
7	A'	1526	1526	2.79
8	A'	1221	1221	122.45
9	A'	1037	1037	28.71
10	A'	747	747	10.88
11	A'	725	725	19.71
12	A'	598	598	5.13
13	A'	411	411	0.97
14	A'	161	161	1.65
15	A"	3471	3471	0.09
16	A"	1658	1658	4.51
17	A"	1095	1095	4.85
18	A"	751	751	14.25
19	A"	582	582	0.54
20	A"	236	236	1.13
21	A"	117	117	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.552	0.704	0.000
C2	0.000	0.505	0.000
O3	-0.827	1.459	0.000
C4	-0.430	-0.926	0.000
C5	-0.794	-2.081	0.000
H6	1.791	1.779	0.000
H7	1.990	0.228	0.894
H8	1.990	0.228	-0.894
H9	-1.123	-3.114	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5651	2.4966	2.5662	3.6419	1.1014	1.1033	1.1033	4.6612
C2	1.5651		1.2622	1.4941	2.7056	2.1978	2.1995	2.1995	3.7888
O3	2.4966	1.2622		2.4172	3.5399	2.6378	3.2019	3.2019	4.5817
C4	2.5662	1.4941	2.4172		1.2115	3.4998	2.8264	2.8264	2.2948
C5	3.6419	2.7056	3.5399	1.2115		4.6459	3.7264	3.7264	1.0833
H6	1.1014	2.1978	2.6378	3.4998	4.6459		1.8012	1.8012	5.6943
H7	1.1033	2.1995	3.2019	2.8264	3.7264	1.8012		1.7881	4.6535
H8	1.1033	2.1995	3.2019	2.8264	3.7264	1.8012	1.7881		4.6535
H9	4.6612	3.7888	4.5817	2.2948	1.0833	5.6943	4.6535	4.6535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.658	C1	C2	C4	114.012
C2	C1	H6	109.801	C2	C1	H7	109.816
C2	C1	H8	109.816	C2	C4	C5	179.221
O3	C2	C4	122.329	C4	C5	H9	179.876
H6	C1	H7	109.567	H6	C1	H8	109.567
H7	C1	H8	108.251

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

using model chemistry: TPSSh/STO-3G

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	-0.217
2	C	0.152
3	O	-0.147
4	C	-0.060
5	C	-0.108
6	H	0.086
7	H	0.087
8	H	0.087
9	H	0.121

	x	y	z	Total
	1.190	-1.169	0.000	1.668
CHELPG
AIM
ESP

	x	y	z
x	2.981	0.799	0.000
y	0.799	5.961	0.000
z	0.000	0.000	1.458

<r²>	120.544
(<r²>)^1/2	10.979

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

using model chemistry: TPSSh/STO-3G

States and conformations

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