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	hartrees
Energy at 0K	-228.647323
Energy at 298.15K	-228.650486
HF Energy	-228.647323
Nuclear repulsion energy	143.854007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3620	3289	49.36
2	A'	3287	2986	13.91
3	A'	3178	2887	2.85
4	A'	2375	2158	62.95
5	A'	1994	1811	287.95
6	A'	1580	1436	15.02
7	A'	1523	1384	33.40
8	A'	1306	1186	165.03
9	A'	1072	974	32.73
10	A'	823	748	40.80
11	A'	787	715	24.66
12	A'	658	598	23.63
13	A'	475	431	3.12
14	A'	204	185	4.67
15	A"	3240	2943	12.86
16	A"	1588	1443	9.48
17	A"	1146	1041	7.41
18	A"	879	798	30.64
19	A"	656	596	13.69
20	A"	271	247	2.20
21	A"	135	123	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.722	0.000
C2	0.000	0.504	0.000
O3	-0.792	1.383	0.000
C4	-0.431	-0.902	0.000
C5	-0.754	-2.041	0.000
H6	1.699	1.783	0.000
H7	1.929	0.254	0.876
H8	1.929	0.254	-0.876
H9	-1.054	-3.054	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5059	2.3762	2.5151	3.5593	1.0812	1.0856	1.0856	4.5524
C2	1.5059		1.1833	1.4709	2.6548	2.1263	2.1330	2.1330	3.7107
O3	2.3762	1.1833		2.3137	3.4247	2.5233	3.0735	3.0735	4.4445
C4	2.5151	1.4709	2.3137		1.1841	3.4268	2.7693	2.7693	2.2400
C5	3.5593	2.6548	3.4247	1.1841		4.5429	3.6371	3.6371	1.0559
H6	1.0812	2.1263	2.5233	3.4268	4.5429		1.7769	1.7769	5.5648
H7	1.0856	2.1330	3.0735	2.7693	3.6371	1.7769		1.7514	4.5387
H8	1.0856	2.1330	3.0735	2.7693	3.6371	1.7769	1.7514		4.5387
H9	4.5524	3.7107	4.4445	2.2400	1.0559	5.5648	4.5387	4.5387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.730	C1	C2	C4	115.324
C2	C1	H6	109.456	C2	C1	H7	109.728
C2	C1	H8	109.728	C2	C4	C5	178.812
O3	C2	C4	120.945	C4	C5	H9	179.325
H6	C1	H7	110.180	H6	C1	H8	110.180
H7	C1	H8	107.545

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

using model chemistry: HF/6-311G**

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	-0.269
2	C	0.266
3	O	-0.358
4	C	-0.024
5	C	-0.121
6	H	0.130
7	H	0.123
8	H	0.123
9	H	0.129

	x	y	z	Total
	2.171	-2.337	0.000	3.190
CHELPG
AIM
ESP

	x	y	z
x	5.320	0.713	0.000
y	0.713	8.444	0.000
z	0.000	0.000	3.716

<r²>	116.056
(<r²>)^1/2	10.773

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

using model chemistry: HF/6-311G**

States and conformations

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