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	hartrees
Energy at 0K	-194.063328
Energy at 298.15K	-194.067865
Nuclear repulsion energy	142.261944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3374	75.66
2	A'	3250	3153	6.85
3	A'	3149	3055	2.75
4	A'	3127	3033	14.78
5	A'	3031	2940	18.19
6	A'	2209	2143	0.53
7	A'	1683	1633	14.43
8	A'	1464	1420	10.67
9	A'	1418	1375	0.02
10	A'	1391	1349	2.26
11	A'	1286	1247	13.16
12	A'	1020	990	3.90
13	A'	966	937	0.54
14	A'	781	758	1.35
15	A'	661	641	37.62
16	A'	564	547	6.31
17	A'	395	383	0.18
18	A'	186	180	1.18
19	A"	3094	3001	13.27
20	A"	1445	1402	6.78
21	A"	1057	1025	0.92
22	A"	930	902	30.62
23	A"	741	719	0.16
24	A"	639	620	35.65
25	A"	551	535	2.71
26	A"	276	267	5.98
27	A"	179	174	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.469	0.805	0.000
H2	-1.608	1.895	0.000
H3	-1.973	0.384	0.886
H4	-1.973	0.384	-0.886
C5	0.521	-2.154	0.000
H6	0.727	-3.206	0.000
C7	0.309	-0.957	0.000
C8	0.000	0.445	0.000
C9	0.981	1.367	0.000
H10	2.033	1.078	0.000
H11	0.744	2.434	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0997	1.1026	1.1026	3.5656	4.5726	2.5029	1.5125	2.5137	3.5127	2.7483
H2	1.0997		1.7897	1.7897	4.5751	5.6107	3.4370	2.1658	2.6427	3.7321	2.4136
H3	1.1026	1.7897		1.7713	3.6667	4.5785	2.7910	2.1638	3.2371	4.1614	3.5175
H4	1.1026	1.7897	1.7713		3.6667	4.5785	2.7910	2.1638	3.2371	4.1614	3.5175
C5	3.5656	4.5751	3.6667	3.6667		1.0722	1.2155	2.6506	3.5508	3.5680	4.5930
H6	4.5726	5.6107	4.5785	4.5785	1.0722		2.2875	3.7228	4.5801	4.4786	5.6397
C7	2.5029	3.4370	2.7910	2.7910	1.2155	2.2875		1.4357	2.4193	2.6673	3.4186
C8	1.5125	2.1658	2.1638	2.1638	2.6506	3.7228	1.4357		1.3462	2.1293	2.1234
C9	2.5137	2.6427	3.2371	3.2371	3.5508	4.5801	2.4193	1.3462		1.0911	1.0926
H10	3.5127	3.7321	4.1614	4.1614	3.5680	4.4786	2.6673	2.1293	1.0911		1.8705
H11	2.7483	2.4136	3.5175	3.5175	4.5930	5.6397	3.4186	2.1234	1.0926	1.8705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.175	C1	C8	C9	123.018
H2	C1	H3	108.710	H2	C1	H4	108.710
H2	C1	C8	111.034	H3	C1	H4	106.873
H3	C1	C8	110.695	H4	C1	C8	110.695
C5	C7	C8	177.636	H6	C5	C7	178.971
C7	C8	C9	120.807	C8	C9	H10	121.408
C8	C9	H11	120.724	H10	C9	H11	117.868

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

using model chemistry: B3LYP/cc-pVDZ

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	0.057
2	H	0.017
3	H	0.043
4	H	0.043
5	C	-0.450
6	H	-0.023
7	C	0.525
8	C	-0.321
9	C	0.090
10	H	0.009
11	H	0.010

	x	y	z	Total
	-0.390	0.299	0.000	0.492
CHELPG
AIM
ESP

	x	y	z
x	7.475	0.258	0.000
y	0.258	12.004	0.000
z	0.000	0.000	4.085

<r²>	127.145
(<r²>)^1/2	11.276

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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