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	hartrees
Energy at 0K	-229.961666
Energy at 298.15K	-229.964421
HF Energy	-229.961666
Nuclear repulsion energy	143.076098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3310	51.33
2	A'	3155	3021	5.75
3	A'	3040	2910	0.48
4	A'	2197	2103	47.42
5	A'	1775	1699	212.41
6	A'	1453	1391	18.12
7	A'	1378	1319	43.14
8	A'	1210	1159	146.00
9	A'	976	934	26.85
10	A'	749	717	14.12
11	A'	678	649	42.11
12	A'	602	577	11.60
13	A'	437	418	2.61
14	A'	172	165	5.32
15	A"	3106	2973	2.55
16	A"	1459	1397	10.51
17	A"	1036	992	6.07
18	A"	738	706	33.24
19	A"	594	568	4.45
20	A"	231	221	1.86
21	A"	113	108	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.729	0.000
C2	0.000	0.498	0.000
O3	-0.815	1.389	0.000
C4	-0.415	-0.897	0.000
C5	-0.737	-2.055	0.000
H6	1.693	1.797	0.000
H7	1.934	0.258	0.878
H8	1.934	0.258	-0.878
H9	-1.042	-3.074	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5035	2.3933	2.5010	3.5621	1.0876	1.0924	1.0924	4.5668
C2	1.5035		1.2078	1.4549	2.6564	2.1338	2.1375	2.1375	3.7209
O3	2.3933	1.2078		2.3208	3.4444	2.5406	3.0997	3.0997	4.4693
C4	2.5010	1.4549	2.3208		1.2016	3.4202	2.7608	2.7608	2.2660
C5	3.5621	2.6564	3.4444	1.2016		4.5538	3.6406	3.6406	1.0645
H6	1.0876	2.1338	2.5406	3.4202	4.5538		1.7879	1.7879	5.5864
H7	1.0924	2.1375	3.0997	2.7608	3.6406	1.7879		1.7550	4.5534
H8	1.0924	2.1375	3.0997	2.7608	3.6406	1.7879	1.7550		4.5534
H9	4.5668	3.7209	4.4693	2.2660	1.0645	5.5864	4.5534	4.5534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.575	C1	C2	C4	115.421
C2	C1	H6	109.839	C2	C1	H7	109.847
C2	C1	H8	109.847	C2	C4	C5	179.002
O3	C2	C4	121.005	C4	C5	H9	178.922
H6	C1	H7	110.190	H6	C1	H8	110.190
H7	C1	H8	106.884

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.373
2	C	0.052
3	O	-0.694
4	C	0.421
5	C	-0.082
6	H	0.141
7	H	0.163
8	H	0.163
9	H	0.209

	x	y	z	Total
	2.101	-2.276	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	7.226	0.848	0.000
y	0.848	10.105	0.000
z	0.000	0.000	5.178

<r²>	116.530
(<r²>)^1/2	10.795

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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