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	hartrees
Energy at 0K	-229.921403
Energy at 298.15K	-229.924262
HF Energy	-229.921403
Nuclear repulsion energy	141.403311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3370	40.33
2	A'	3177	3057	9.88
3	A'	3050	2934	2.42
4	A'	2190	2107	58.89
5	A'	1655	1593	117.53
6	A'	1512	1454	28.54
7	A'	1438	1384	27.85
8	A'	1233	1187	149.74
9	A'	1012	974	29.90
10	A'	753	725	8.75
11	A'	708	681	56.53
12	A'	619	596	19.11
13	A'	435	418	2.98
14	A'	183	176	4.36
15	A"	3120	3002	9.07
16	A"	1523	1465	12.42
17	A"	1076	1035	5.68
18	A"	763	734	43.20
19	A"	628	604	5.37
20	A"	265	255	1.82
21	A"	107	103	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.775	0.000
C2	0.000	0.480	0.000
O3	-0.859	1.389	0.000
C4	-0.384	-0.917	0.000
C5	-0.712	-2.091	0.000
H6	1.635	1.855	0.000
H7	1.960	0.333	0.883
H8	1.960	0.333	-0.883
H9	-1.014	-3.112	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5124	2.4215	2.5197	3.6094	1.0910	1.0964	1.0964	4.6198
C2	1.5124		1.2505	1.4492	2.6674	2.1362	2.1549	2.1549	3.7324
O3	2.4215	1.2505		2.3550	3.4828	2.5367	3.1372	3.1372	4.5037
C4	2.5197	1.4492	2.3550		1.2182	3.4294	2.7993	2.7993	2.2832
C5	3.6094	2.6674	3.4828	1.2182		4.5907	3.7136	3.7136	1.0651
H6	1.0910	2.1362	2.5367	3.4294	4.5907		1.7897	1.7897	5.6291
H7	1.0964	2.1549	3.1372	2.7993	3.7136	1.7897		1.7658	4.6358
H8	1.0964	2.1549	3.1372	2.7993	3.7136	1.7897	1.7658		4.6358
H9	4.6198	3.7324	4.5037	2.2832	1.0651	5.6291	4.6358	4.6358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.140	C1	C2	C4	116.578
C2	C1	H6	109.202	C2	C1	H7	110.367
C2	C1	H8	110.367	C2	C4	C5	179.723
O3	C2	C4	121.282	C4	C5	H9	179.143
H6	C1	H7	109.807	H6	C1	H8	109.807
H7	C1	H8	107.271

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

using model chemistry: TPSSh/6-31G

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	-0.498
2	C	0.302
3	O	-0.374
4	C	0.130
5	C	-0.418
6	H	0.195
7	H	0.187
8	H	0.187
9	H	0.287

	x	y	z	Total
	2.099	-2.515	0.000	3.276
CHELPG
AIM
ESP

	x	y	z
x	5.230	0.827	0.000
y	0.827	9.107	0.000
z	0.000	0.000	3.196

<r²>	118.434
(<r²>)^1/2	10.883

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

using model chemistry: TPSSh/6-31G

States and conformations

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