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	hartrees
Energy at 0K	-194.132458
Energy at 298.15K	-194.137041
HF Energy	-194.132458
Nuclear repulsion energy	143.234998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3354	74.63
2	A'	3233	3128	5.85
3	A'	3146	3044	3.24
4	A'	3111	3010	15.46
5	A'	3029	2931	17.17
6	A'	2197	2126	3.61
7	A'	1672	1618	19.23
8	A'	1495	1447	11.83
9	A'	1440	1393	0.06
10	A'	1412	1366	3.79
11	A'	1286	1245	11.98
12	A'	1034	1001	3.00
13	A'	967	936	0.98
14	A'	776	750	1.20
15	A'	677	655	40.80
16	A'	572	553	9.73
17	A'	398	385	0.15
18	A'	189	183	1.80
19	A"	3079	2979	11.52
20	A"	1477	1429	7.51
21	A"	1073	1038	0.18
22	A"	942	912	41.14
23	A"	746	722	0.03
24	A"	657	635	42.93
25	A"	550	532	1.33
26	A"	272	263	9.32
27	A"	178	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	0.787	0.000
H2	-1.610	1.867	0.000
H3	-1.962	0.368	0.878
H4	-1.962	0.368	-0.878
C5	0.529	-2.134	0.000
H6	0.731	-3.176	0.000
C7	0.319	-0.951	0.000
C8	0.000	0.441	0.000
C9	0.964	1.366	0.000
H10	2.009	1.094	0.000
H11	0.721	2.420	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0887	1.0914	1.0914	3.5386	4.5319	2.4924	1.5076	2.4993	3.4901	2.7304
H2	1.0887		1.7722	1.7722	4.5369	5.5593	3.4146	2.1507	2.6225	3.7011	2.3962
H3	1.0914	1.7722		1.7553	3.6383	4.5364	2.7773	2.1507	3.2140	4.1315	3.4902
H4	1.0914	1.7722	1.7553		3.6383	4.5364	2.7773	2.1507	3.2140	4.1315	3.4902
C5	3.5386	4.5369	3.6383	3.6383		1.0610	1.2020	2.6288	3.5271	3.5507	4.5580
H6	4.5319	5.5593	4.5364	4.5364	1.0610		2.2629	3.6898	4.5480	4.4567	5.5957
C7	2.4924	3.4146	2.7773	2.7773	1.2020	2.2629		1.4276	2.4048	2.6523	3.3944
C8	1.5076	2.1507	2.1507	2.1507	2.6288	3.6898	1.4276		1.3363	2.1127	2.1064
C9	2.4993	2.6225	3.2140	3.2140	3.5271	4.5480	2.4048	1.3363		1.0802	1.0813
H10	3.4901	3.7011	4.1315	4.1315	3.5507	4.4567	2.6523	2.1127	1.0802		1.8489
H11	2.7304	2.3962	3.4902	3.4902	4.5580	5.5957	3.3944	2.1064	1.0813	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.209	C1	C8	C9	122.890
H2	C1	H3	108.759	H2	C1	H4	108.759
H2	C1	C8	110.828	H3	C1	H4	107.059
H3	C1	C8	110.664	H4	C1	C8	110.664
C5	C7	C8	177.147	H6	C5	C7	179.132
C7	C8	C9	120.901	C8	C9	H10	121.557
C8	C9	H11	120.845	H10	C9	H11	117.598

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

using model chemistry: B3LYP/aug-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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All results from a given calculation for C5H6 (1-Buten-3-yne, 2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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