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	hartrees
Energy at 0K	-229.975517
Energy at 298.15K	-229.978360
HF Energy	-229.975517
Nuclear repulsion energy	143.126994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3325	50.13
2	A'	3178	3038	6.60
3	A'	3064	2929	0.63
4	A'	2232	2134	51.60
5	A'	1819	1739	211.87
6	A'	1474	1409	15.90
7	A'	1405	1344	40.55
8	A'	1221	1167	148.10
9	A'	995	951	32.02
10	A'	748	715	17.21
11	A'	693	663	39.02
12	A'	608	581	15.78
13	A'	447	427	2.21
14	A'	178	170	4.82
15	A"	3136	2998	3.71
16	A"	1472	1407	9.95
17	A"	1054	1008	6.53
18	A"	748	715	32.48
19	A"	606	580	6.18
20	A"	234	224	2.24
21	A"	129	123	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.723	0.000
C2	0.000	0.502	0.000
O3	-0.810	1.393	0.000
C4	-0.420	-0.899	0.000
C5	-0.741	-2.052	0.000
H6	1.699	1.789	0.000
H7	1.930	0.250	0.878
H8	1.930	0.250	-0.878
H9	-1.041	-3.072	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5044	2.3934	2.5043	3.5599	1.0866	1.0908	1.0908	4.5606
C2	1.5044		1.2036	1.4624	2.6598	2.1313	2.1357	2.1357	3.7227
O3	2.3934	1.2036		2.3241	3.4456	2.5398	3.0959	3.0959	4.4707
C4	2.5043	1.4624	2.3241		1.1975	3.4226	2.7598	2.7598	2.2604
C5	3.5599	2.6598	3.4456	1.1975		4.5508	3.6346	3.6346	1.0630
H6	1.0866	2.1313	2.5398	3.4226	4.5508		1.7866	1.7866	5.5801
H7	1.0908	2.1357	3.0959	2.7598	3.6346	1.7866		1.7558	4.5429
H8	1.0908	2.1357	3.0959	2.7598	3.6346	1.7866	1.7558		4.5429
H9	4.5606	3.7227	4.4707	2.2604	1.0630	5.5801	4.5429	4.5429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.836	C1	C2	C4	115.145
C2	C1	H6	109.634	C2	C1	H7	109.725
C2	C1	H8	109.725	C2	C4	C5	178.846
O3	C2	C4	121.019	C4	C5	H9	179.170
H6	C1	H7	110.273	H6	C1	H8	110.273
H7	C1	H8	107.179

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.239
2	C	0.233
3	O	-0.248
4	C	0.022
5	C	-0.194
6	H	0.109
7	H	0.098
8	H	0.098
9	H	0.122

	x	y	z	Total
	2.056	-2.192	0.000	3.006
CHELPG
AIM
ESP

	x	y	z
x	6.389	0.874	0.000
y	0.874	9.467	0.000
z	0.000	0.000	4.470

<r²>	116.405
(<r²>)^1/2	10.789

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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