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	hartrees
Energy at 0K	-226.947689
Energy at 298.15K	-226.950188
HF Energy	-226.947689
Nuclear repulsion energy	139.483104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3260	124.05
2	A'	3518	3113	0.53
3	A'	3325	2943	3.07
4	A'	2349	2078	95.85
5	A'	1802	1594	25.73
6	A'	1651	1461	10.00
7	A'	1528	1352	6.30
8	A'	1239	1096	127.06
9	A'	1050	929	20.76
10	A'	759	672	10.60
11	A'	750	664	19.49
12	A'	611	541	6.80
13	A'	421	373	1.06
14	A'	169	149	1.73
15	A"	3492	3090	0.49
16	A"	1651	1461	6.28
17	A"	1103	976	6.36
18	A"	773	684	14.87
19	A"	596	527	0.83
20	A"	245	217	1.12
21	A"	121	107	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.544	0.706	0.000
C2	0.000	0.505	0.000
O3	-0.825	1.452	0.000
C4	-0.428	-0.925	0.000
C5	-0.788	-2.078	0.000
H6	1.780	1.779	0.000
H7	1.983	0.233	0.892
H8	1.983	0.233	-0.892
H9	-1.111	-3.111	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5571	2.4842	2.5590	3.6320	1.0990	1.1009	1.1009	4.6492
C2	1.5571		1.2566	1.4924	2.7008	2.1892	2.1913	2.1913	3.7824
O3	2.4842	1.2566		2.4102	3.5310	2.6258	3.1891	3.1891	4.5721
C4	2.5590	1.4924	2.4102		1.2084	3.4911	2.8193	2.8193	2.2901
C5	3.6320	2.7008	3.5310	1.2084		4.6344	3.7169	3.7169	1.0816
H6	1.0990	2.1892	2.6258	3.4911	4.6344		1.7969	1.7969	5.6806
H7	1.1009	2.1913	3.1891	2.8193	3.7169	1.7969		1.7836	4.6417
H8	1.1009	2.1913	3.1891	2.8193	3.7169	1.7969	1.7836		4.6417
H9	4.6492	3.7824	4.5721	2.2901	1.0816	5.6806	4.6417	4.6417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.634	C1	C2	C4	114.091
C2	C1	H6	109.821	C2	C1	H7	109.870
C2	C1	H8	109.870	C2	C4	C5	179.332
O3	C2	C4	122.275	C4	C5	H9	179.979
H6	C1	H7	109.528	H6	C1	H8	109.528
H7	C1	H8	108.198

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

using model chemistry: B3PW91/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	-0.247
2	C	0.156
3	O	-0.154
4	C	-0.058
5	C	-0.115
6	H	0.096
7	H	0.097
8	H	0.097
9	H	0.128

	x	y	z	Total
	1.256	-1.213	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	2.907	0.739	0.000
y	0.739	5.815	0.000
z	0.000	0.000	1.439

<r²>	119.887
(<r²>)^1/2	10.949

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

using model chemistry: B3PW91/STO-3G

States and conformations

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