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	hartrees
Energy at 0K	-229.736521
Energy at 298.15K	-229.739298
HF Energy	-229.736521
Nuclear repulsion energy	142.472457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3360	56.23
2	A'	3194	3072	3.99
3	A'	3062	2946	0.35
4	A'	2224	2139	53.54
5	A'	1811	1742	189.81
6	A'	1426	1372	16.67
7	A'	1365	1313	58.48
8	A'	1220	1174	143.39
9	A'	977	940	18.94
10	A'	761	732	14.04
11	A'	674	648	40.06
12	A'	602	579	11.10
13	A'	435	419	2.76
14	A'	172	165	4.04
15	A"	3145	3026	1.96
16	A"	1435	1380	10.61
17	A"	1030	991	7.57
18	A"	736	708	27.43
19	A"	598	575	2.96
20	A"	239	230	1.91
21	A"	120	116	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.740	0.000
C2	0.000	0.501	0.000
O3	-0.824	1.390	0.000
C4	-0.407	-0.901	0.000
C5	-0.733	-2.069	0.000
H6	1.687	1.818	0.000
H7	1.939	0.266	0.884
H8	1.939	0.266	-0.884
H9	-1.038	-3.098	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5031	2.3975	2.5034	3.5786	1.0969	1.1014	1.1014	4.5927
C2	1.5031		1.2117	1.4599	2.6730	2.1394	2.1441	2.1441	3.7464
O3	2.3975	1.2117		2.3285	3.4605	2.5462	3.1108	3.1108	4.4936
C4	2.5034	1.4599	2.3285		1.2131	3.4311	2.7655	2.7655	2.2865
C5	3.5786	2.6730	3.4605	1.2131		4.5785	3.6576	3.6576	1.0734
H6	1.0969	2.1394	2.5462	3.4311	4.5785		1.8035	1.8035	5.6207
H7	1.1014	2.1441	3.1108	2.7655	3.6576	1.8035		1.7688	4.5791
H8	1.1014	2.1441	3.1108	2.7655	3.6576	1.8035	1.7688		4.5791
H9	4.5927	3.7464	4.4936	2.2865	1.0734	5.6207	4.5791	4.5791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.689	C1	C2	C4	115.312
C2	C1	H6	109.761	C2	C1	H7	109.858
C2	C1	H8	109.858	C2	C4	C5	179.420
O3	C2	C4	120.999	C4	C5	H9	179.100
H6	C1	H7	110.248	H6	C1	H8	110.248
H7	C1	H8	106.825

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.074
2	C	-0.046
3	O	-0.180
4	C	0.422
5	C	-0.368
6	H	0.065
7	H	0.078
8	H	0.078
9	H	0.024

	x	y	z	Total
	1.923	-2.111	0.000	2.855
CHELPG
AIM
ESP

	x	y	z
x	5.662	1.032	0.000
y	1.032	9.118	0.000
z	0.000	0.000	3.663

<r²>	117.064
(<r²>)^1/2	10.820

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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