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	hartrees
Energy at 0K	-193.793964
Energy at 298.15K	-193.798308
Nuclear repulsion energy	141.701928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3399	74.16
2	A'	3193	3174	5.77
3	A'	3087	3069	2.11
4	A'	3076	3058	11.68
5	A'	2972	2954	16.05
6	A'	2146	2134	0.71
7	A'	1631	1621	14.84
8	A'	1412	1404	11.27
9	A'	1366	1358	0.08
10	A'	1337	1329	3.94
11	A'	1254	1247	12.72
12	A'	982	977	4.37
13	A'	941	936	0.38
14	A'	773	769	0.98
15	A'	617	614	39.33
16	A'	543	539	3.49
17	A'	382	380	0.19
18	A'	176	175	1.11
19	A"	3042	3025	9.18
20	A"	1393	1385	7.30
21	A"	1015	1009	1.07
22	A"	879	874	30.86
23	A"	713	709	0.33
24	A"	593	590	32.05
25	A"	530	527	5.62
26	A"	265	263	5.84
27	A"	169	168	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.469	0.808	0.000
H2	-1.607	1.906	0.000
H3	-1.978	0.384	0.890
H4	-1.978	0.384	-0.890
C5	0.516	-2.164	0.000
H6	0.720	-3.224	0.000
C7	0.306	-0.956	0.000
C8	0.000	0.444	0.000
C9	0.989	1.372	0.000
H10	2.047	1.079	0.000
H11	0.748	2.446	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1066	1.1096	1.1096	3.5739	4.5875	2.5019	1.5132	2.5218	3.5268	2.7567
H2	1.1066		1.8012	1.8012	4.5906	5.6329	3.4420	2.1724	2.6504	3.7471	2.4169
H3	1.1096	1.8012		1.7803	3.6755	4.5927	2.7939	2.1702	3.2516	4.1812	3.5323
H4	1.1096	1.8012	1.7803		3.6755	4.5927	2.7939	2.1702	3.2516	4.1812	3.5323
C5	3.5739	4.5906	3.6755	3.6755		1.0791	1.2269	2.6592	3.5684	3.5872	4.6161
H6	4.5875	5.6329	4.5927	4.5927	1.0791		2.3059	3.7383	4.6044	4.5036	5.6699
C7	2.5019	3.4420	2.7939	2.7939	1.2269	2.3059		1.4329	2.4262	2.6784	3.4301
C8	1.5132	2.1724	2.1702	2.1702	2.6592	3.7383	1.4329		1.3562	2.1436	2.1369
C9	2.5218	2.6504	3.2516	3.2516	3.5684	4.6044	2.4262	1.3562		1.0984	1.1000
H10	3.5268	3.7471	4.1812	4.1812	3.5872	4.5036	2.6784	2.1436	1.0984		1.8854
H11	2.7567	2.4169	3.5323	3.5323	4.6161	5.6699	3.4301	2.1369	1.1000	1.8854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.224	C1	C8	C9	122.913
H2	C1	H3	108.727	H2	C1	H4	108.727
H2	C1	C8	111.089	H3	C1	H4	106.691
H3	C1	C8	110.736	H4	C1	C8	110.736
C5	C7	C8	177.525	H6	C5	C7	178.959
C7	C8	C9	120.862	C8	C9	H10	121.336
C8	C9	H11	120.561	H10	C9	H11	118.103

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

using model chemistry: PBEPBE/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	0.011
2	H	0.031
3	H	0.057
4	H	0.057
5	C	-0.444
6	H	-0.022
7	C	0.539
8	C	-0.333
9	C	0.064
10	H	0.018
11	H	0.021

	x	y	z	Total
	-0.428	0.287	0.000	0.515
CHELPG
AIM
ESP

	x	y	z
x	7.696	0.174	0.000
y	0.174	12.453	0.000
z	0.000	0.000	4.156

<r²>	127.838
(<r²>)^1/2	11.307

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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