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	hartrees
Energy at 0K	-194.072676
Energy at 298.15K	-194.077202
Nuclear repulsion energy	142.484356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3357	77.31
2	A'	3255	3139	8.06
3	A'	3163	3050	3.61
4	A'	3130	3018	17.75
5	A'	3040	2931	21.26
6	A'	2201	2122	3.06
7	A'	1678	1618	18.59
8	A'	1499	1445	12.86
9	A'	1441	1389	0.12
10	A'	1415	1364	4.01
11	A'	1287	1241	14.12
12	A'	1032	995	2.83
13	A'	968	933	0.49
14	A'	777	749	1.34
15	A'	646	623	58.65
16	A'	568	548	7.25
17	A'	398	384	0.09
18	A'	189	182	1.80
19	A"	3099	2988	13.22
20	A"	1481	1428	8.87
21	A"	1071	1032	0.07
22	A"	930	897	48.28
23	A"	742	716	0.02
24	A"	619	597	61.15
25	A"	557	537	3.64
26	A"	281	271	9.83
27	A"	177	170	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.803	0.000
H2	-1.605	1.888	0.000
H3	-1.971	0.387	0.882
H4	-1.971	0.387	-0.882
C5	0.522	-2.151	0.000
H6	0.728	-3.197	0.000
C7	0.310	-0.957	0.000
C8	0.000	0.443	0.000
C9	0.980	1.366	0.000
H10	2.027	1.083	0.000
H11	0.745	2.426	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0932	1.0958	1.0958	3.5635	4.5649	2.5034	1.5139	2.5139	3.5084	2.7461
H2	1.0932		1.7786	1.7786	4.5650	5.5950	3.4292	2.1595	2.6368	3.7198	2.4105
H3	1.0958	1.7786		1.7632	3.6656	4.5731	2.7903	2.1599	3.2313	4.1525	3.5085
H4	1.0958	1.7786	1.7632		3.6656	4.5731	2.7903	2.1599	3.2313	4.1525	3.5085
C5	3.5635	4.5650	3.6656	3.6656		1.0661	1.2132	2.6463	3.5469	3.5672	4.5828
H6	4.5649	5.5950	4.5731	4.5731	1.0661		2.2792	3.7124	4.5700	4.4727	5.6233
C7	2.5034	3.4292	2.7903	2.7903	1.2132	2.2792		1.4337	2.4174	2.6662	3.4108
C8	1.5139	2.1595	2.1599	2.1599	2.6463	3.7124	1.4337		1.3460	2.1254	2.1183
C9	2.5139	2.6368	3.2313	3.2313	3.5469	4.5700	2.4174	1.3460		1.0846	1.0859
H10	3.5084	3.7198	4.1525	4.1525	3.5672	4.4727	2.6662	2.1254	1.0846		1.8567
H11	2.7461	2.4105	3.5085	3.5085	4.5828	5.6233	3.4108	2.1183	1.0859	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.245	C1	C8	C9	122.947
H2	C1	H3	108.692	H2	C1	H4	108.692
H2	C1	C8	110.828	H3	C1	H4	107.130
H3	C1	C8	110.695	H4	C1	C8	110.695
C5	C7	C8	177.586	H6	C5	C7	178.896
C7	C8	C9	120.808	C8	C9	H10	121.589
C8	C9	H11	120.799	H10	C9	H11	117.612

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.569	-0.307
2	H	0.149	0.093
3	H	0.167	0.099
4	H	0.167	0.099
5	C	-0.470	-0.421
6	H	0.206	0.291
7	C	0.220	-0.006
8	C	0.151	0.306
9	C	-0.303	-0.576
10	H	0.146	0.212
11	H	0.136	0.208

	x	y	z	Total
	-0.391	0.362	0.000	0.532
CHELPG
AIM
ESP	-0.376	0.338	0.000	0.506

	x	y	z
x	8.185	0.414	0.000
y	0.414	12.827	0.000
z	0.000	0.000	5.573

<r²>	127.279
(<r²>)^1/2	11.282

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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