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	hartrees
Energy at 0K	-229.928693
Energy at 298.15K	-229.931479
HF Energy	-229.928693
Nuclear repulsion energy	143.025228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3354	51.89
2	A'	3191	3047	5.46
3	A'	3067	2928	0.53
4	A'	2230	2129	56.85
5	A'	1816	1734	177.02
6	A'	1459	1393	14.72
7	A'	1383	1320	41.53
8	A'	1219	1164	144.04
9	A'	983	938	23.52
10	A'	755	721	12.74
11	A'	672	641	42.46
12	A'	607	579	10.30
13	A'	435	415	3.05
14	A'	176	168	3.98
15	A"	3144	3002	2.63
16	A"	1467	1400	8.68
17	A"	1044	997	7.12
18	A"	733	700	31.88
19	A"	602	575	3.20
20	A"	240	229	1.16
21	A"	122	117	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.718	0.000
C2	0.000	0.499	0.000
O3	-0.807	1.396	0.000
C4	-0.419	-0.895	0.000
C5	-0.748	-2.051	0.000
H6	1.704	1.786	0.000
H7	1.936	0.243	0.879
H8	1.936	0.243	-0.879
H9	-1.056	-3.069	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5059	2.3948	2.4991	3.5606	1.0894	1.0937	1.0937	4.5635
C2	1.5059		1.2064	1.4555	2.6580	2.1351	2.1412	2.1412	3.7215
O3	2.3948	1.2064		2.3232	3.4479	2.5407	3.1021	3.1021	4.4723
C4	2.4991	1.4555	2.3232		1.2026	3.4196	2.7593	2.7593	2.2660
C5	3.5606	2.6580	3.4479	1.2026		4.5539	3.6388	3.6388	1.0635
H6	1.0894	2.1351	2.5407	3.4196	4.5539		1.7906	1.7906	5.5849
H7	1.0937	2.1412	3.1021	2.7593	3.6388	1.7906		1.7574	4.5493
H8	1.0937	2.1412	3.1021	2.7593	3.6388	1.7906	1.7574		4.5493
H9	4.5635	3.7215	4.4723	2.2660	1.0635	5.5849	4.5493	4.5493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.625	C1	C2	C4	115.098
C2	C1	H6	109.668	C2	C1	H7	109.894
C2	C1	H8	109.894	C2	C4	C5	179.122
O3	C2	C4	121.277	C4	C5	H9	179.041
H6	C1	H7	110.218	H6	C1	H8	110.218
H7	C1	H8	106.912

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.552
2	C	0.306
3	O	-0.292
4	C	0.223
5	C	-0.452
6	H	0.175
7	H	0.178
8	H	0.178
9	H	0.238

	x	y	z	Total
	1.905	-2.180	0.000	2.895
CHELPG
AIM
ESP

	x	y	z
x	5.735	0.974	0.000
y	0.974	8.967	0.000
z	0.000	0.000	3.887

<r²>	116.053
(<r²>)^1/2	10.773

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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