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	hartrees
Energy at 0K	-226.937651
Energy at 298.15K	-226.939905
HF Energy	-226.937651
Nuclear repulsion energy	138.359080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3591	101.97
2	A'	3421	3421	0.67
3	A'	3226	3226	1.76
4	A'	2253	2253	96.59
5	A'	1716	1716	23.58
6	A'	1615	1615	10.75
7	A'	1485	1485	3.82
8	A'	1187	1187	120.24
9	A'	1006	1006	37.22
10	A'	727	727	10.84
11	A'	678	678	20.59
12	A'	581	581	3.05
13	A'	406	406	0.86
14	A'	148	148	1.77
15	A"	3393	3393	0.03
16	A"	1616	1616	4.79
17	A"	1068	1068	5.69
18	A"	708	708	14.38
19	A"	564	564	0.41
20	A"	217	217	1.19
21	A"	109	109	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	0.704	0.000
C2	0.000	0.509	0.000
O3	-0.833	1.466	0.000
C4	-0.426	-0.928	0.000
C5	-0.800	-2.090	0.000
H6	1.805	1.782	0.000
H7	1.997	0.222	0.897
H8	1.997	0.222	-0.897
H9	-1.136	-3.125	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5723	2.5123	2.5706	3.6577	1.1059	1.1081	1.1081	4.6829
C2	1.5723		1.2692	1.4995	2.7201	2.2089	2.2084	2.2084	3.8078
O3	2.5123	1.2692		2.4294	3.5569	2.6576	3.2197	3.2197	4.6015
C4	2.5706	1.4995	2.4294		1.2208	3.5107	2.8287	2.8287	2.3086
C5	3.6577	2.7201	3.5569	1.2208		4.6675	3.7392	3.7392	1.0879
H6	1.1059	2.2089	2.6576	3.5107	4.6675		1.8096	1.8096	5.7212
H7	1.1081	2.2084	3.2197	2.8287	3.7392	1.8096		1.7948	4.6722
H8	1.1081	2.2084	3.2197	2.8287	3.7392	1.8096	1.7948		4.6722
H9	4.6829	3.8078	4.6015	2.3086	1.0879	5.7212	4.6722	4.6722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.948	C1	C2	C4	113.597
C2	C1	H6	109.905	C2	C1	H7	109.740
C2	C1	H8	109.740	C2	C4	C5	178.623
O3	C2	C4	122.455	C4	C5	H9	179.904
H6	C1	H7	109.636	H6	C1	H8	109.636
H7	C1	H8	108.157

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

using model chemistry: B97D3/STO-3G

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	-0.226
2	C	0.151
3	O	-0.150
4	C	-0.055
5	C	-0.107
6	H	0.088
7	H	0.090
8	H	0.090
9	H	0.120

	x	y	z	Total
	1.185	-1.195	0.000	1.683
CHELPG
AIM
ESP

	x	y	z
x	3.098	0.869	0.000
y	0.869	6.155	0.000
z	0.000	0.000	1.483

<r²>	121.477
(<r²>)^1/2	11.022

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

using model chemistry: B97D3/STO-3G

States and conformations

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