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	hartrees
Energy at 0K	-229.991005
Energy at 298.15K	-229.993786
HF Energy	-229.991005
Nuclear repulsion energy	143.130784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3327	55.75
2	A'	3182	3035	5.50
3	A'	3064	2923	0.41
4	A'	2224	2122	51.51
5	A'	1795	1712	213.09
6	A'	1465	1397	17.89
7	A'	1392	1328	47.79
8	A'	1221	1165	154.44
9	A'	986	940	26.20
10	A'	754	720	14.81
11	A'	689	657	46.10
12	A'	610	582	13.87
13	A'	443	423	2.07
14	A'	175	167	4.81
15	A"	3134	2990	2.91
16	A"	1469	1401	12.57
17	A"	1047	999	6.32
18	A"	742	708	36.49
19	A"	601	574	5.23
20	A"	233	223	2.12
21	A"	105	101	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.729	0.000
C2	0.000	0.498	0.000
O3	-0.815	1.388	0.000
C4	-0.413	-0.898	0.000
C5	-0.737	-2.054	0.000
H6	1.688	1.798	0.000
H7	1.934	0.261	0.878
H8	1.934	0.261	-0.878
H9	-1.042	-3.073	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5023	2.3917	2.4994	3.5614	1.0875	1.0920	1.0920	4.5657
C2	1.5023		1.2071	1.4551	2.6563	2.1308	2.1369	2.1369	3.7201
O3	2.3917	1.2071		2.3209	3.4434	2.5365	3.0979	3.0979	4.4673
C4	2.4994	1.4551	2.3209		1.2012	3.4176	2.7605	2.7605	2.2650
C5	3.5614	2.6563	3.4434	1.2012		4.5519	3.6421	3.6421	1.0638
H6	1.0875	2.1308	2.5365	3.4176	4.5519		1.7869	1.7869	5.5843
H7	1.0920	2.1369	3.0979	2.7605	3.6421	1.7869		1.7561	4.5548
H8	1.0920	2.1369	3.0979	2.7605	3.6421	1.7869	1.7561		4.5548
H9	4.5657	3.7201	4.4673	2.2650	1.0638	5.5843	4.5548	4.5548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.588	C1	C2	C4	115.361
C2	C1	H6	109.685	C2	C1	H7	109.907
C2	C1	H8	109.907	C2	C4	C5	179.168
O3	C2	C4	121.052	C4	C5	H9	178.966
H6	C1	H7	110.134	H6	C1	H8	110.134
H7	C1	H8	107.039

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

using model chemistry: mPW1PW91/TZVP

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	-0.375
2	C	0.016
3	O	-0.234
4	C	0.019
5	C	-0.039
6	H	0.159
7	H	0.144
8	H	0.144
9	H	0.166

	x	y	z	Total
	2.113	-2.326	0.000	3.142
CHELPG
AIM
ESP

	x	y	z
x	6.181	0.804	0.000
y	0.804	9.578	0.000
z	0.000	0.000	4.255

<r²>	116.447
(<r²>)^1/2	10.791

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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