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	hartrees
Energy at 0K	-193.997049
Energy at 298.15K	-194.001434
HF Energy	-193.997049
Nuclear repulsion energy	142.793027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3371	64.71
2	A'	3188	3140	8.70
3	A'	3097	3050	5.23
4	A'	3069	3022	18.01
5	A'	2980	2935	21.21
6	A'	2140	2107	4.19
7	A'	1626	1601	18.79
8	A'	1464	1442	10.66
9	A'	1406	1384	0.21
10	A'	1377	1356	3.03
11	A'	1258	1239	12.35
12	A'	1011	995	2.85
13	A'	948	934	1.16
14	A'	766	754	1.01
15	A'	628	618	43.99
16	A'	555	547	5.50
17	A'	390	384	0.18
18	A'	177	175	1.58
19	A"	3036	2989	13.71
20	A"	1445	1423	7.01
21	A"	1046	1030	0.05
22	A"	894	881	40.25
23	A"	721	710	0.24
24	A"	603	593	40.04
25	A"	529	521	3.46
26	A"	257	254	8.32
27	A"	160	157	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.472	0.785	0.000
H2	-1.618	1.868	0.000
H3	-1.965	0.360	0.881
H4	-1.965	0.360	-0.881
C5	0.530	-2.141	0.000
H6	0.738	-3.186	0.000
C7	0.318	-0.949	0.000
C8	0.000	0.441	0.000
C9	0.968	1.375	0.000
H10	2.018	1.101	0.000
H11	0.720	2.432	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0928	1.0956	1.0956	3.5458	4.5448	2.4920	1.5112	2.5102	3.5037	2.7417
H2	1.0928		1.7804	1.7804	4.5490	5.5767	3.4183	2.1576	2.6334	3.7163	2.4058
H3	1.0956	1.7804		1.7614	3.6418	4.5456	2.7756	2.1553	3.2269	4.1462	3.5046
H4	1.0956	1.7804	1.7614		3.6418	4.5456	2.7756	2.1553	3.2269	4.1462	3.5046
C5	3.5458	4.5490	3.6418	3.6418		1.0653	1.2114	2.6366	3.5436	3.5673	4.5775
H6	4.5448	5.5767	4.5456	4.5456	1.0653		2.2765	3.7019	4.5670	4.4741	5.6184
C7	2.4920	3.4183	2.7756	2.7756	1.2114	2.2765		1.4260	2.4130	2.6628	3.4048
C8	1.5112	2.1576	2.1553	2.1553	2.6366	3.7019	1.4260		1.3452	2.1230	2.1172
C9	2.5102	2.6334	3.2269	3.2269	3.5436	4.5670	2.4130	1.3452		1.0847	1.0859
H10	3.5037	3.7163	4.1462	4.1462	3.5673	4.4741	2.6628	2.1230	1.0847		1.8589
H11	2.7417	2.4058	3.5046	3.5046	4.5775	5.6184	3.4048	2.1172	1.0859	1.8589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.048	C1	C8	C9	122.889
H2	C1	H3	108.896	H2	C1	H4	108.896
H2	C1	C8	110.880	H3	C1	H4	107.008
H3	C1	C8	110.530	H4	C1	C8	110.530
C5	C7	C8	177.195	H6	C5	C7	178.836
C7	C8	C9	121.063	C8	C9	H10	121.411
C8	C9	H11	120.754	H10	C9	H11	117.835

All results from a given calculation for C₅H₆ (1-Buten-3-yne, 2-methyl-)

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	-0.607
2	H	0.167
3	H	0.126
4	H	0.126
5	C	-1.079
6	H	0.180
7	C	1.174
8	C	0.655
9	C	-1.075
10	H	0.176
11	H	0.156

	x	y	z	Total
	-0.413	0.366	0.000	0.552
CHELPG
AIM
ESP

	x	y	z
x	9.283	0.229	0.000
y	0.229	13.531	0.000
z	0.000	0.000	6.595

<r²>	126.589
(<r²>)^1/2	11.251

All results from a given calculation for C5H6 (1-Buten-3-yne, 2-methyl-)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (1-Buten-3-yne, 2-methyl-)