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	hartrees
Energy at 0K	-192.823664
Energy at 298.15K	-192.828651
HF Energy	-192.823664
Nuclear repulsion energy	143.900450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3278	75.88
2	A'	3382	3065	8.27
3	A'	3296	2988	5.38
4	A'	3249	2945	24.15
5	A'	3168	2872	24.49
6	A'	2373	2151	3.26
7	A'	1828	1657	19.93
8	A'	1612	1461	11.72
9	A'	1559	1413	0.48
10	A'	1535	1391	2.47
11	A'	1385	1255	13.34
12	A'	1119	1015	3.12
13	A'	1033	936	0.69
14	A'	819	742	45.18
15	A'	807	731	2.50
16	A'	619	561	14.99
17	A'	423	384	0.15
18	A'	211	191	2.34
19	A"	3220	2918	21.13
20	A"	1595	1446	6.98
21	A"	1170	1060	0.25
22	A"	1072	972	48.52
23	A"	824	747	6.88
24	A"	799	724	44.68
25	A"	599	543	0.26
26	A"	300	272	11.94
27	A"	203	184	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	0.754	0.000
H2	-1.644	1.821	0.000
H3	-1.952	0.325	0.873
H4	-1.952	0.325	-0.873
C5	0.544	-2.108	0.000
H6	0.707	-3.149	0.000
C7	0.364	-0.946	0.000
C8	0.000	0.446	0.000
C9	0.932	1.377	0.000
H10	1.974	1.125	0.000
H11	0.669	2.416	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0806	1.0833	1.0833	3.5021	4.4708	2.5038	1.5059	2.4857	3.4676	2.7126
H2	1.0806		1.7590	1.7590	4.4974	5.4978	3.4189	2.1430	2.6143	3.6839	2.3887
H3	1.0833	1.7590		1.7457	3.5934	4.4609	2.7823	2.1415	3.1913	4.0999	3.4647
H4	1.0833	1.7590	1.7457		3.5934	4.4609	2.7823	2.1415	3.1913	4.0999	3.4647
C5	3.5021	4.4974	3.5934	3.5934		1.0531	1.1762	2.6120	3.5064	3.5349	4.5261
H6	4.4708	5.4978	4.4609	4.4609	1.0531		2.2293	3.6640	4.5309	4.4571	5.5649
C7	2.5038	3.4189	2.7823	2.7823	1.1762	2.2293		1.4392	2.3909	2.6224	3.3758
C8	1.5059	2.1430	2.1415	2.1415	2.6120	3.6640	1.4392		1.3169	2.0868	2.0803
C9	2.4857	2.6143	3.1913	3.1913	3.5064	4.5309	2.3909	1.3169		1.0713	1.0722
H10	3.4676	3.6839	4.0999	4.0999	3.5349	4.4571	2.6224	2.0868	1.0713		1.8354
H11	2.7126	2.3887	3.4647	3.4647	4.5261	5.5649	3.3758	2.0803	1.0722	1.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.438	C1	C8	C9	123.284
H2	C1	H3	108.753	H2	C1	H4	108.753
H2	C1	C8	110.819	H3	C1	H4	107.353
H3	C1	C8	110.534	H4	C1	C8	110.534
C5	C7	C8	174.137	H6	C5	C7	179.888
C7	C8	C9	120.278	C8	C9	H10	121.465
C8	C9	H11	120.745	H10	C9	H11	117.789

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

using model chemistry: HF/Def2TZVPP

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	-0.174
2	H	0.064
3	H	0.074
4	H	0.074
5	C	0.086
6	H	0.194
7	C	-0.090
8	C	-0.245
9	C	-0.124
10	H	0.075
11	H	0.067

	x	y	z	Total
	-0.344	0.436	0.000	0.555
CHELPG
AIM
ESP

	x	y	z
x	8.001	0.548	0.000
y	0.548	11.678	0.000
z	0.000	0.000	5.542

<r²>	125.221
(<r²>)^1/2	11.190

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

using model chemistry: HF/Def2TZVPP

States and conformations

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