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	hartrees
Energy at 0K	-193.986388
Energy at 298.15K	-193.990919
Nuclear repulsion energy	142.461642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3367	76.20
2	A'	3267	3153	5.03
3	A'	3162	3051	2.33
4	A'	3151	3041	12.10
5	A'	3045	2939	16.86
6	A'	2215	2138	0.84
7	A'	1693	1633	15.08
8	A'	1460	1409	12.65
9	A'	1413	1364	0.12
10	A'	1386	1337	4.13
11	A'	1291	1246	12.73
12	A'	1016	981	4.58
13	A'	968	934	0.28
14	A'	788	760	1.23
15	A'	666	643	39.07
16	A'	564	544	6.51
17	A'	392	378	0.15
18	A'	185	179	1.40
19	A"	3120	3010	9.84
20	A"	1443	1392	7.76
21	A"	1052	1016	1.16
22	A"	924	892	33.89
23	A"	740	714	0.17
24	A"	645	623	37.68
25	A"	550	530	3.00
26	A"	274	264	7.04
27	A"	176	170	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.462	0.810	0.000
H2	-1.597	1.901	0.000
H3	-1.968	0.392	0.885
H4	-1.968	0.392	-0.885
C5	0.511	-2.153	0.000
H6	0.713	-3.207	0.000
C7	0.303	-0.956	0.000
C8	0.000	0.445	0.000
C9	0.986	1.360	0.000
H10	2.036	1.064	0.000
H11	0.756	2.428	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0989	1.1018	1.1018	3.5602	4.5678	2.4962	1.5069	2.5091	3.5075	2.7453
H2	1.0989		1.7883	1.7883	4.5693	5.6054	3.4301	2.1607	2.6388	3.7281	2.4110
H3	1.1018	1.7883		1.7702	3.6613	4.5736	2.7843	2.1582	3.2319	4.1552	3.5139
H4	1.1018	1.7883	1.7702		3.6613	4.5736	2.7843	2.1582	3.2319	4.1552	3.5139
C5	3.5602	4.5693	3.6613	3.6613		1.0726	1.2158	2.6481	3.5452	3.5601	4.5878
H6	4.5678	5.6054	4.5736	4.5736	1.0726		2.2883	3.7207	4.5749	4.4709	5.6349
C7	2.4962	3.4301	2.7843	2.7843	1.2158	2.2883		1.4328	2.4143	2.6614	3.4137
C8	1.5069	2.1607	2.1582	2.1582	2.6481	3.7207	1.4328		1.3452	2.1281	2.1222
C9	2.5091	2.6388	3.2319	3.2319	3.5452	4.5749	2.4143	1.3452		1.0911	1.0925
H10	3.5075	3.7281	4.1552	4.1552	3.5601	4.4709	2.6614	2.1281	1.0911		1.8709
H11	2.7453	2.4110	3.5139	3.5139	4.5878	5.6349	3.4137	2.1222	1.0925	1.8709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.210	C1	C8	C9	123.121
H2	C1	H3	108.696	H2	C1	H4	108.696
H2	C1	C8	111.060	H3	C1	H4	106.895
H3	C1	C8	110.685	H4	C1	C8	110.685
C5	C7	C8	177.694	H6	C5	C7	179.054
C7	C8	C9	120.669	C8	C9	H10	121.387
C8	C9	H11	120.697	H10	C9	H11	117.916

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

using model chemistry: B3PW91/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	-0.002
2	H	0.042
3	H	0.067
4	H	0.067
5	C	-0.452
6	H	0.006
7	C	0.514
8	C	-0.358
9	C	0.042
10	H	0.038
11	H	0.037

	x	y	z	Total
	-0.401	0.327	0.000	0.517
CHELPG
AIM
ESP

<r²>	126.613
(<r²>)^1/2	11.252

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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