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	hartrees
Energy at 0K	-229.403419
Energy at 298.15K	-229.406319
HF Energy	-228.644719
Nuclear repulsion energy	142.291937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3337	45.18
2	A'	3186	3043	8.30
3	A'	3071	2934	1.86
4	A'	2211	2112	47.20
5	A'	1847	1764	144.13
6	A'	1493	1426	12.05
7	A'	1423	1359	35.11
8	A'	1237	1182	138.14
9	A'	1011	966	21.75
10	A'	757	723	17.75
11	A'	723	690	36.57
12	A'	606	579	14.14
13	A'	446	426	1.93
14	A'	180	172	3.52
15	A"	3147	3005	7.42
16	A"	1497	1429	8.98
17	A"	1063	1015	3.68
18	A"	744	711	30.98
19	A"	601	574	5.70
20	A"	255	244	1.63
21	A"	137	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.723	0.000
C2	0.000	0.508	0.000
O3	-0.806	1.405	0.000
C4	-0.430	-0.902	0.000
C5	-0.750	-2.068	0.000
H6	1.715	1.793	0.000
H7	1.938	0.247	0.883
H8	1.938	0.247	-0.883
H9	-1.051	-3.091	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5138	2.4030	2.5222	3.5839	1.0918	1.0955	1.0955	4.5874
C2	1.5138		1.2057	1.4744	2.6829	2.1428	2.1457	2.1457	3.7492
O3	2.4030	1.2057		2.3373	3.4731	2.5502	3.1063	3.1063	4.5024
C4	2.5222	1.4744	2.3373		1.2087	3.4447	2.7769	2.7769	2.2750
C5	3.5839	2.6829	3.4731	1.2087		4.5806	3.6559	3.6559	1.0663
H6	1.0918	2.1428	2.5502	3.4447	4.5806		1.7945	1.7945	5.6126
H7	1.0955	2.1457	3.1063	2.7769	3.6559	1.7945		1.7670	4.5668
H8	1.0955	2.1457	3.1063	2.7769	3.6559	1.7945	1.7670		4.5668
H9	4.5874	3.7492	4.5024	2.2750	1.0663	5.6126	4.5668	4.5668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.778	C1	C2	C4	115.140
C2	C1	H6	109.586	C2	C1	H7	109.601
C2	C1	H8	109.601	C2	C4	C5	178.358
O3	C2	C4	121.082	C4	C5	H9	178.960
H6	C1	H7	110.259	H6	C1	H8	110.259
H7	C1	H8	107.505

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

using model chemistry: CCD/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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All results from a given calculation for CH3COCCH (3-butyn-2-one)

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

States and conformations

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