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	hartrees
Energy at 0K	-229.909622
Energy at 298.15K	-229.912438
HF Energy	-229.909622
Nuclear repulsion energy	142.882425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3506	49.26
2	A'	3185	3185	6.48
3	A'	3064	3064	0.86
4	A'	2247	2247	58.58
5	A'	1838	1838	185.95
6	A'	1471	1471	13.66
7	A'	1397	1397	37.98
8	A'	1219	1219	145.78
9	A'	991	991	28.23
10	A'	750	750	14.91
11	A'	678	678	40.79
12	A'	608	608	12.84
13	A'	442	442	2.63
14	A'	176	176	3.95
15	A"	3143	3143	3.69
16	A"	1471	1471	8.90
17	A"	1051	1051	6.97
18	A"	734	734	32.70
19	A"	608	608	4.46
20	A"	237	237	1.29
21	A"	133	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.712	0.000
C2	0.000	0.503	0.000
O3	-0.803	1.401	0.000
C4	-0.426	-0.896	0.000
C5	-0.754	-2.051	0.000
H6	1.715	1.780	0.000
H7	1.936	0.235	0.881
H8	1.936	0.235	-0.881
H9	-1.059	-3.070	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5097	2.3988	2.5051	3.5627	1.0903	1.0944	1.0944	4.5642
C2	1.5097		1.2046	1.4622	2.6626	2.1381	2.1435	2.1435	3.7268
O3	2.3988	1.2046		2.3279	3.4523	2.5456	3.1040	3.1040	4.4787
C4	2.5051	1.4622	2.3279		1.2005	3.4268	2.7624	2.7624	2.2646
C5	3.5627	2.6626	3.4523	1.2005		4.5574	3.6379	3.6379	1.0642
H6	1.0903	2.1381	2.5456	3.4268	4.5574		1.7924	1.7924	5.5876
H7	1.0944	2.1435	3.1040	2.7624	3.6379	1.7924		1.7613	4.5464
H8	1.0944	2.1435	3.1040	2.7624	3.6379	1.7924	1.7613		4.5464
H9	4.5642	3.7268	4.4787	2.2646	1.0642	5.5876	4.5464	4.5464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.809	C1	C2	C4	114.896
C2	C1	H6	109.589	C2	C1	H7	109.775
C2	C1	H8	109.775	C2	C4	C5	178.946
O3	C2	C4	121.295	C4	C5	H9	179.196
H6	C1	H7	110.255	H6	C1	H8	110.255
H7	C1	H8	107.158

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.531
2	C	0.303
3	O	-0.281
4	C	0.204
5	C	-0.459
6	H	0.170
7	H	0.172
8	H	0.172
9	H	0.250

	x	y	z	Total
	1.925	-2.177	0.000	2.906
CHELPG
AIM
ESP

	x	y	z
x	5.693	0.940	0.000
y	0.940	8.887	0.000
z	0.000	0.000	3.903

<r²>	116.325
(<r²>)^1/2	10.785

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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