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	hartrees
Energy at 0K	-193.891682
Energy at 298.15K	-193.896270
HF Energy	-193.891682
Nuclear repulsion energy	143.498882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3346	75.02
2	A'	3257	3131	5.00
3	A'	3163	3040	2.52
4	A'	3143	3021	13.44
5	A'	3050	2931	14.80
6	A'	2218	2132	2.00
7	A'	1695	1629	17.21
8	A'	1487	1429	13.67
9	A'	1433	1378	0.19
10	A'	1403	1349	6.37
11	A'	1299	1248	11.26
12	A'	1029	989	4.00
13	A'	974	936	0.48
14	A'	788	757	1.16
15	A'	685	658	42.79
16	A'	573	551	9.12
17	A'	395	379	0.18
18	A'	187	180	1.66
19	A"	3112	2991	10.10
20	A"	1468	1411	8.16
21	A"	1068	1027	0.72
22	A"	941	905	41.78
23	A"	749	720	0.07
24	A"	663	637	44.75
25	A"	550	529	1.79
26	A"	272	261	8.52
27	A"	178	171	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.787	0.000
H2	-1.599	1.868	0.000
H3	-1.953	0.367	0.878
H4	-1.953	0.367	-0.878
C5	0.517	-2.130	0.000
H6	0.709	-3.176	0.000
C7	0.320	-0.946	0.000
C8	0.000	0.441	0.000
C9	0.966	1.361	0.000
H10	2.010	1.081	0.000
H11	0.723	2.416	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0893	1.0919	1.0919	3.5244	4.5178	2.4847	1.4999	2.4920	3.4821	2.7234
H2	1.0893		1.7750	1.7750	4.5237	5.5467	3.4063	2.1427	2.6141	3.6938	2.3859
H3	1.0919	1.7750		1.7563	3.6208	4.5175	2.7685	2.1430	3.2064	4.1222	3.4837
H4	1.0919	1.7750	1.7563		3.6208	4.5175	2.7685	2.1430	3.2064	4.1222	3.4837
C5	3.5244	4.5237	3.6208	3.6208		1.0630	1.2004	2.6233	3.5200	3.5418	4.5512
H6	4.5178	5.5467	4.5175	4.5175	1.0630		2.2633	3.6861	4.5442	4.4518	5.5922
C7	2.4847	3.4063	2.7685	2.7685	1.2004	2.2633		1.4241	2.3957	2.6395	3.3865
C8	1.4999	2.1427	2.1430	2.1430	2.6233	3.6861	1.4241		1.3335	2.1096	2.1031
C9	2.4920	2.6141	3.2064	3.2064	3.5200	4.5442	2.3957	1.3335		1.0813	1.0827
H10	3.4821	3.6938	4.1222	4.1222	3.5418	4.4518	2.6395	2.1096	1.0813		1.8542
H11	2.7234	2.3859	3.4837	3.4837	4.5512	5.5922	3.3865	2.1031	1.0827	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.342	C1	C8	C9	123.061
H2	C1	H3	108.930	H2	C1	H4	108.930
H2	C1	C8	110.691	H3	C1	H4	107.074
H3	C1	C8	110.561	H4	C1	C8	110.561
C5	C7	C8	176.441	H6	C5	C7	179.063
C7	C8	C9	120.598	C8	C9	H10	121.417
C8	C9	H11	120.658	H10	C9	H11	117.925

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.255
2	H	0.092
3	H	0.108
4	H	0.108
5	C	-0.273
6	H	0.141
7	C	0.077
8	C	0.051
9	C	-0.280
10	H	0.119
11	H	0.112

	x	y	z
x	8.172	0.285	0.000
y	0.285	12.324	0.000
z	0.000	0.000	5.200

<r²>	125.320
(<r²>)^1/2	11.195

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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