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	hartrees
Energy at 0K	-228.676619
Energy at 298.15K	-228.679784
HF Energy	-228.676619
Nuclear repulsion energy	144.024008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3289	50.64
2	A'	3281	2987	12.77
3	A'	3174	2889	2.20
4	A'	2371	2159	55.89
5	A'	1973	1796	297.34
6	A'	1580	1439	15.00
7	A'	1525	1389	27.53
8	A'	1304	1187	154.15
9	A'	1071	975	33.41
10	A'	816	743	41.78
11	A'	784	713	24.66
12	A'	653	595	20.18
13	A'	475	432	3.17
14	A'	203	185	5.60
15	A"	3232	2942	9.06
16	A"	1591	1448	8.62
17	A"	1149	1046	6.69
18	A"	873	795	34.44
19	A"	654	595	12.47
20	A"	270	246	1.79
21	A"	139	127	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.718	0.000
C2	0.000	0.504	0.000
O3	-0.789	1.385	0.000
C4	-0.435	-0.900	0.000
C5	-0.751	-2.038	0.000
H6	1.702	1.775	0.000
H7	1.924	0.247	0.874
H8	1.924	0.247	-0.874
H9	-1.049	-3.050	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5040	2.3738	2.5132	3.5513	1.0789	1.0836	1.0836	4.5425
C2	1.5040		1.1833	1.4691	2.6504	2.1246	2.1286	2.1286	3.7049
O3	2.3738	1.1833		2.3120	3.4233	2.5217	3.0693	3.0693	4.4423
C4	2.5132	1.4691	2.3120		1.1816	3.4237	2.7647	2.7647	2.2361
C5	3.5513	2.6504	3.4233	1.1816		4.5343	3.6255	3.6255	1.0546
H6	1.0789	2.1246	2.5217	3.4237	4.5343		1.7741	1.7741	5.5542
H7	1.0836	2.1286	3.0693	2.7647	3.6255	1.7741		1.7474	4.5248
H8	1.0836	2.1286	3.0693	2.7647	3.6255	1.7741	1.7474		4.5248
H9	4.5425	3.7049	4.4423	2.2361	1.0546	5.5542	4.5248	4.5248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.661	C1	C2	C4	115.405
C2	C1	H6	109.582	C2	C1	H7	109.626
C2	C1	H8	109.626	C2	C4	C5	178.313
O3	C2	C4	120.934	C4	C5	H9	179.123
H6	C1	H7	110.251	H6	C1	H8	110.251
H7	C1	H8	107.476

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.810
2	C	0.402
3	O	-0.704
4	C	1.242
5	C	-1.548
6	H	0.301
7	H	0.310
8	H	0.310
9	H	0.497

	x	y	z	Total
	2.235	-2.351	0.000	3.244
CHELPG
AIM
ESP

	x	y	z
x	6.668	0.624	0.000
y	0.624	9.174	0.000
z	0.000	0.000	5.092

<r²>	115.880
(<r²>)^1/2	10.765

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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