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	hartrees
Energy at 0K	-194.030179
Energy at 298.15K	-194.034768
HF Energy	-194.030179
Nuclear repulsion energy	143.160720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3331	68.53
2	A'	3256	3115	6.95
3	A'	3162	3024	3.63
4	A'	3149	3012	16.72
5	A'	3055	2922	18.43
6	A'	2237	2140	0.80
7	A'	1719	1644	16.55
8	A'	1503	1438	14.07
9	A'	1444	1381	0.78
10	A'	1421	1359	5.99
11	A'	1301	1245	13.41
12	A'	1043	997	3.68
13	A'	974	932	0.35
14	A'	784	750	1.60
15	A'	716	685	41.71
16	A'	578	553	9.85
17	A'	406	388	0.09
18	A'	190	182	1.66
19	A"	3123	2987	15.21
20	A"	1477	1413	9.22
21	A"	1078	1031	0.91
22	A"	940	900	44.59
23	A"	742	710	0.00
24	A"	671	642	43.02
25	A"	550	526	1.89
26	A"	264	253	9.75
27	A"	165	158	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.479	0.737	0.000
H2	-1.664	1.813	0.000
H3	-1.955	0.298	0.881
H4	-1.955	0.298	-0.881
C5	0.545	-2.123	0.000
H6	0.697	-3.175	0.000
C7	0.375	-0.936	0.000
C8	0.000	0.447	0.000
C9	0.931	1.401	0.000
H10	1.987	1.160	0.000
H11	0.651	2.448	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0912	1.0933	1.0933	3.5039	4.4770	2.4975	1.5071	2.4999	3.4917	2.7321
H2	1.0912		1.7762	1.7762	4.5132	5.5186	3.4225	2.1528	2.6279	3.7093	2.4009
H3	1.0933	1.7762		1.7615	3.5894	4.4575	2.7795	2.1490	3.2127	4.1300	3.4915
H4	1.0933	1.7762	1.7615		3.5894	4.4575	2.7795	2.1490	3.2127	4.1300	3.4915
C5	3.5039	4.5132	3.5894	3.5894		1.0635	1.1989	2.6268	3.5448	3.5852	4.5723
H6	4.4770	5.5186	4.4575	4.4575	1.0635		2.2624	3.6887	4.5823	4.5229	5.6239
C7	2.4975	3.4225	2.7795	2.7795	1.1989	2.2624		1.4328	2.4022	2.6439	3.3955
C8	1.5071	2.1528	2.1490	2.1490	2.6268	3.6887	1.4328		1.3333	2.1112	2.1047
C9	2.4999	2.6279	3.2127	3.2127	3.5448	4.5823	2.4022	1.3333		1.0831	1.0843
H10	3.4917	3.7093	4.1300	4.1300	3.5852	4.5229	2.6439	2.1112	1.0831		1.8563
H11	2.7321	2.4009	3.4915	3.4915	4.5723	5.6239	3.3955	2.1047	1.0843	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.295	C1	C8	C9	123.198
H2	C1	H3	108.804	H2	C1	H4	108.804
H2	C1	C8	110.889	H3	C1	H4	107.333
H3	C1	C8	110.458	H4	C1	C8	110.458
C5	C7	C8	172.973	H6	C5	C7	179.949
C7	C8	C9	120.507	C8	C9	H10	121.440
C8	C9	H11	120.708	H10	C9	H11	117.852

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

using model chemistry: wB97X-D/6-311G**

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	-0.265
2	H	0.117
3	H	0.139
4	H	0.139
5	C	-0.159
6	H	0.121
7	C	0.045
8	C	-0.223
9	C	-0.155
10	H	0.126
11	H	0.115

	x	y	z	Total
	-0.375	0.347	0.000	0.511
CHELPG
AIM
ESP

	x	y	z
x	7.501	0.379	0.000
y	0.379	11.740	0.000
z	0.000	0.000	4.415

<r²>	125.748
(<r²>)^1/2	11.214

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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