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	hartrees
Energy at 0K	-194.020415
Energy at 298.15K	-194.024902
Nuclear repulsion energy	142.736444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3358	75.34
2	A'	3282	3145	5.37
3	A'	3179	3046	2.79
4	A'	3163	3031	14.17
5	A'	3058	2931	16.55
6	A'	2222	2129	3.46
7	A'	1699	1628	19.37
8	A'	1475	1413	13.31
9	A'	1427	1368	0.09
10	A'	1393	1335	6.88
11	A'	1297	1243	11.12
12	A'	1025	982	3.97
13	A'	973	933	0.37
14	A'	791	758	1.31
15	A'	652	625	45.65
16	A'	563	540	7.30
17	A'	396	379	0.18
18	A'	181	173	1.77
19	A"	3131	3001	10.13
20	A"	1453	1392	8.25
21	A"	1055	1011	0.33
22	A"	940	901	42.22
23	A"	741	710	0.33
24	A"	599	574	38.77
25	A"	538	516	9.29
26	A"	252	241	7.62
27	A"	180	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.806	0.000
H2	-1.592	1.893	0.000
H3	-1.961	0.387	0.883
H4	-1.961	0.387	-0.883
C5	0.509	-2.150	0.000
H6	0.709	-3.200	0.000
C7	0.305	-0.954	0.000
C8	0.000	0.445	0.000
C9	0.984	1.359	0.000
H10	2.031	1.066	0.000
H11	0.754	2.424	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0951	1.0978	1.0978	3.5520	4.5559	2.4928	1.5046	2.5062	3.5014	2.7421
H2	1.0951		1.7844	1.7844	4.5565	5.5890	3.4212	2.1523	2.6307	3.7166	2.4050
H3	1.0978	1.7844		1.7659	3.6490	4.5580	2.7769	2.1512	3.2241	4.1444	3.5063
H4	1.0978	1.7844	1.7659		3.6490	4.5580	2.7769	2.1512	3.2241	4.1444	3.5063
C5	3.5520	4.5565	3.6490	3.6490		1.0689	1.2135	2.6445	3.5412	3.5581	4.5800
H6	4.5559	5.5890	4.5580	4.5580	1.0689		2.2823	3.7134	4.5674	4.4660	5.6236
C7	2.4928	3.4212	2.7769	2.7769	1.2135	2.2823		1.4318	2.4105	2.6569	3.4069
C8	1.5046	2.1523	2.1512	2.1512	2.6445	3.7134	1.4318		1.3428	2.1238	2.1170
C9	2.5062	2.6307	3.2241	3.2241	3.5412	4.5674	2.4105	1.3428		1.0877	1.0888
H10	3.5014	3.7166	4.1444	4.1444	3.5581	4.4660	2.6569	2.1238	1.0877		1.8641
H11	2.7421	2.4050	3.5063	3.5063	4.5800	5.6236	3.4069	2.1170	1.0888	1.8641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.175	C1	C8	C9	123.222
H2	C1	H3	108.912	H2	C1	H4	108.912
H2	C1	C8	110.780	H3	C1	H4	107.076
H3	C1	C8	110.532	H4	C1	C8	110.532
C5	C7	C8	177.372	H6	C5	C7	178.858
C7	C8	C9	120.604	C8	C9	H10	121.458
C8	C9	H11	120.699	H10	C9	H11	117.842

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

using model chemistry: mPW1PW91/aug-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	0.053
2	H	-0.195
3	H	0.082
4	H	0.082
5	C	0.664
6	H	-0.622
7	C	-0.249
8	C	0.360
9	C	0.832
10	H	-0.516
11	H	-0.492

	x	y	z	Total
	-0.390	0.400	0.000	0.559
CHELPG
AIM
ESP

	x	y	z
x	8.944	0.337	0.000
y	0.337	12.994	0.000
z	0.000	0.000	6.384

<r²>	126.531
(<r²>)^1/2	11.249

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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