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	hartrees
Energy at 0K	-229.936515
Energy at 298.15K	-229.939347
HF Energy	-229.936515
Nuclear repulsion energy	142.934522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3464	53.80
2	A'	3177	3177	3.45
3	A'	3057	3057	0.11
4	A'	2235	2235	57.48
5	A'	1852	1852	213.34
6	A'	1466	1466	16.34
7	A'	1396	1396	53.72
8	A'	1223	1223	149.78
9	A'	995	995	22.33
10	A'	755	755	17.84
11	A'	718	718	38.83
12	A'	613	613	17.48
13	A'	444	444	2.12
14	A'	172	172	4.25
15	A"	3129	3129	1.80
16	A"	1475	1475	12.08
17	A"	1051	1051	7.05
18	A"	768	768	31.35
19	A"	604	604	5.82
20	A"	239	239	2.37
21	A"	117	117	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.724	0.000
C2	0.000	0.505	0.000
O3	-0.807	1.396	0.000
C4	-0.421	-0.901	0.000
C5	-0.745	-2.057	0.000
H6	1.700	1.791	0.000
H7	1.930	0.249	0.880
H8	1.930	0.249	-0.880
H9	-1.046	-3.078	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5063	2.3937	2.5091	3.5678	1.0881	1.0924	1.0924	4.5703
C2	1.5063		1.2019	1.4680	2.6679	2.1321	2.1368	2.1368	3.7326
O3	2.3937	1.2019		2.3290	3.4528	2.5385	3.0956	3.0956	4.4799
C4	2.5091	1.4680	2.3290		1.2000	3.4282	2.7619	2.7619	2.2646
C5	3.5678	2.6679	3.4528	1.2000		4.5595	3.6399	3.6399	1.0647
H6	1.0881	2.1321	2.5385	3.4282	4.5595		1.7906	1.7906	5.5906
H7	1.0924	2.1368	3.0956	2.7619	3.6399	1.7906		1.7598	4.5500
H8	1.0924	2.1368	3.0956	2.7619	3.6399	1.7906	1.7598		4.5500
H9	4.5703	3.7326	4.4799	2.2646	1.0647	5.5906	4.5500	4.5500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.835	C1	C2	C4	115.033
C2	C1	H6	109.477	C2	C1	H7	109.597
C2	C1	H8	109.597	C2	C4	C5	178.972
O3	C2	C4	121.132	C4	C5	H9	179.230
H6	C1	H7	110.413	H6	C1	H8	110.413
H7	C1	H8	107.313

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

using model chemistry: M06-2X/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	-0.412
2	C	0.212
3	O	-0.280
4	C	-0.033
5	C	-0.132
6	H	0.168
7	H	0.168
8	H	0.168
9	H	0.142

	x	y	z	Total
	2.003	-2.195	0.000	2.972
CHELPG
AIM
ESP

	x	y	z
x	5.671	0.862	0.000
y	0.862	8.900	0.000
z	0.000	0.000	3.800

<r²>	116.836
(<r²>)^1/2	10.809

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

using model chemistry: M06-2X/6-311G**

States and conformations

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