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	hartrees
Energy at 0K	-227.311725
Energy at 298.15K	-227.315069
HF Energy	-227.311725
Nuclear repulsion energy	143.378029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3314	49.25
2	A'	3307	2995	7.61
3	A'	3208	2905	1.20
4	A'	2401	2174	61.85
5	A'	1920	1738	151.21
6	A'	1623	1469	17.61
7	A'	1564	1417	31.20
8	A'	1291	1169	154.04
9	A'	1085	983	51.31
10	A'	941	852	53.31
11	A'	773	700	14.15
12	A'	686	622	32.43
13	A'	473	428	3.17
14	A'	217	197	4.76
15	A"	3264	2956	5.21
16	A"	1643	1488	13.42
17	A"	1187	1075	9.04
18	A"	1012	917	32.72
19	A"	718	650	19.72
20	A"	326	295	4.31
21	A"	137	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.703	0.000
C2	0.000	0.496	0.000
O3	-0.804	1.401	0.000
C4	-0.402	-0.901	0.000
C5	-0.769	-2.031	0.000
H6	1.719	1.759	0.000
H7	1.928	0.235	0.877
H8	1.928	0.235	-0.877
H9	-1.080	-3.035	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5085	2.4023	2.4839	3.5491	1.0805	1.0845	1.0845	4.5386
C2	1.5085		1.2103	1.4544	2.6418	2.1335	2.1344	2.1344	3.6929
O3	2.4023	1.2103		2.3369	3.4320	2.5490	3.0974	3.0974	4.4443
C4	2.4839	1.4544	2.3369		1.1878	3.4031	2.7374	2.7374	2.2388
C5	3.5491	2.6418	3.4320	1.1878		4.5343	3.6307	3.6307	1.0511
H6	1.0805	2.1335	2.5490	3.4031	4.5343		1.7708	1.7708	5.5520
H7	1.0845	2.1344	3.0974	2.7374	3.6307	1.7708		1.7546	4.5296
H8	1.0845	2.1344	3.0974	2.7374	3.6307	1.7708	1.7546		4.5296
H9	4.5386	3.6929	4.4443	2.2388	1.0511	5.5520	4.5296	4.5296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.784	C1	C2	C4	113.917
C2	C1	H6	109.883	C2	C1	H7	109.722
C2	C1	H8	109.722	C2	C4	C5	178.070
O3	C2	C4	122.299	C4	C5	H9	179.241
H6	C1	H7	109.751	H6	C1	H8	109.751
H7	C1	H8	107.985

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

using model chemistry: HF/3-21G

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	-0.672
2	C	0.541
3	O	-0.502
4	C	-0.087
5	C	-0.375
6	H	0.252
7	H	0.242
8	H	0.242
9	H	0.357

	x	y	z	Total
	2.079	-2.504	0.000	3.255
CHELPG
AIM
ESP

	x	y	z
x	4.398	0.731	0.000
y	0.731	7.751	0.000
z	0.000	0.000	2.761

<r²>	116.252
(<r²>)^1/2	10.782

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

using model chemistry: HF/3-21G

States and conformations

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