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	hartrees
Energy at 0K	-229.918726
Energy at 298.15K	-229.921310
HF Energy	-229.918726
Nuclear repulsion energy	142.295599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3363	44.31
2	A'	3098	3050	9.03
3	A'	2984	2938	1.41
4	A'	2132	2100	41.08
5	A'	1680	1655	195.69
6	A'	1430	1408	18.55
7	A'	1350	1330	32.96
8	A'	1176	1158	141.19
9	A'	953	938	39.68
10	A'	727	716	12.07
11	A'	626	617	44.53
12	A'	580	572	4.82
13	A'	429	422	2.57
14	A'	160	158	5.23
15	A"	3045	2998	5.01
16	A"	1435	1413	8.74
17	A"	1016	1001	4.75
18	A"	696	686	32.14
19	A"	577	568	3.18
20	A"	216	212	1.77
21	A"	91	90	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.732	0.000
C2	0.000	0.498	0.000
O3	-0.825	1.397	0.000
C4	-0.412	-0.899	0.000
C5	-0.740	-2.064	0.000
H6	1.703	1.803	0.000
H7	1.944	0.257	0.880
H8	1.944	0.257	-0.880
H9	-1.052	-3.084	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5126	2.4123	2.5085	3.5787	1.0909	1.0960	1.0960	4.5871
C2	1.5126		1.2199	1.4563	2.6663	2.1452	2.1470	2.1470	3.7327
O3	2.4123	1.2199		2.3327	3.4617	2.5595	3.1200	3.1200	4.4863
C4	2.5085	1.4563	2.3327		1.2101	3.4307	2.7676	2.7676	2.2765
C5	3.5787	2.6663	3.4617	1.2101		4.5734	3.6557	3.6557	1.0665
H6	1.0909	2.1452	2.5595	3.4307	4.5734		1.7944	1.7944	5.6093
H7	1.0960	2.1470	3.1200	2.7676	3.6557	1.7944		1.7600	4.5728
H8	1.0960	2.1470	3.1200	2.7676	3.6557	1.7944	1.7600		4.5728
H9	4.5871	3.7327	4.4863	2.2765	1.0665	5.6093	4.5728	4.5728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.620	C1	C2	C4	115.323
C2	C1	H6	109.909	C2	C1	H7	109.756
C2	C1	H8	109.756	C2	C4	C5	179.314
O3	C2	C4	121.057	C4	C5	H9	178.727
H6	C1	H7	110.275	H6	C1	H8	110.275
H7	C1	H8	106.822

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

using model chemistry: B97D3/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	-0.427
2	C	0.526
3	O	-0.654
4	C	0.961
5	C	-1.089
6	H	0.136
7	H	0.162
8	H	0.162
9	H	0.223

	x	y	z	Total
	2.025	-2.267	0.000	3.040
CHELPG
AIM
ESP

	x	y	z
x	7.738	0.956	0.000
y	0.956	10.711	0.000
z	0.000	0.000	5.453

<r²>	117.621
(<r²>)^1/2	10.845

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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