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	hartrees
Energy at 0K	-192.819666
Energy at 298.15K	-192.824640
HF Energy	-192.819666
Nuclear repulsion energy	143.907249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3269	77.13
2	A'	3379	3057	7.82
3	A'	3294	2979	5.17
4	A'	3246	2936	23.66
5	A'	3166	2864	23.96
6	A'	2369	2143	4.04
7	A'	1825	1651	20.73
8	A'	1612	1458	11.67
9	A'	1559	1410	0.43
10	A'	1534	1388	2.71
11	A'	1384	1252	12.95
12	A'	1120	1013	3.19
13	A'	1033	934	0.72
14	A'	817	739	42.81
15	A'	806	729	2.67
16	A'	618	559	14.88
17	A'	423	382	0.13
18	A'	210	190	2.40
19	A"	3216	2910	20.00
20	A"	1595	1443	7.10
21	A"	1170	1059	0.17
22	A"	1070	968	46.77
23	A"	823	744	6.35
24	A"	798	722	42.60
25	A"	598	541	0.37
26	A"	299	271	12.30
27	A"	203	184	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	0.798	0.000
H2	-1.604	1.870	0.000
H3	-1.954	0.382	0.873
H4	-1.954	0.382	-0.873
C5	0.527	-2.124	0.000
H6	0.729	-3.159	0.000
C7	0.313	-0.960	0.000
C8	0.000	0.449	0.000
C9	0.966	1.349	0.000
H10	1.999	1.063	0.000
H11	0.741	2.399	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0811	1.0837	1.0837	3.5366	4.5240	2.5004	1.5063	2.4929	3.4749	2.7262
H2	1.0811		1.7603	1.7603	4.5269	5.5432	3.4180	2.1428	2.6219	3.6923	2.4039
H3	1.0837	1.7603		1.7468	3.6333	4.5274	2.7754	2.1413	3.1974	4.1056	3.4775
H4	1.0837	1.7603	1.7468		3.6333	4.5274	2.7754	2.1413	3.1974	4.1056	3.4775
C5	3.5366	4.5269	3.6333	3.6333		1.0540	1.1834	2.6264	3.5008	3.5110	4.5279
H6	4.5240	5.5432	4.5274	4.5274	1.0540		2.2374	3.6803	4.5140	4.4091	5.5574
C7	2.5004	3.4180	2.7754	2.7754	1.1834	2.2374		1.4434	2.4000	2.6344	3.3862
C8	1.5063	2.1428	2.1413	2.1413	2.6264	3.6803	1.4434		1.3204	2.0917	2.0860
C9	2.4929	2.6219	3.1974	3.1974	3.5008	4.5140	2.4000	1.3204		1.0723	1.0734
H10	3.4749	3.6923	4.1056	4.1056	3.5110	4.4091	2.6344	2.0917	1.0723		1.8347
H11	2.7262	2.4039	3.4775	3.4775	4.5279	5.5574	3.3862	2.0860	1.0734	1.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.902	C1	C8	C9	123.619
H2	C1	H3	108.818	H2	C1	H4	108.818
H2	C1	C8	110.751	H3	C1	H4	107.412
H3	C1	C8	110.478	H4	C1	C8	110.478
C5	C7	C8	177.939	H6	C5	C7	179.428
C7	C8	C9	120.479	C8	C9	H10	121.557
C8	C9	H11	120.907	H10	C9	H11	117.536

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

using model chemistry: HF/daug-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	-0.787
2	H	0.188
3	H	0.362
4	H	0.362
5	C	-1.966
6	H	0.477
7	C	1.249
8	C	2.465
9	C	-3.227
10	H	0.392
11	H	0.485

	x	y	z	Total
	-0.336	0.442	0.000	0.555
CHELPG
AIM
ESP

<r²>	125.230
(<r²>)^1/2	11.191

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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