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	hartrees
Energy at 0K	-193.982466
Energy at 298.15K	-193.986965
Nuclear repulsion energy	142.779528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3351	68.71
2	A'	3273	3137	7.27
3	A'	3176	3043	3.12
4	A'	3155	3024	14.76
5	A'	3055	2928	17.38
6	A'	2223	2131	0.35
7	A'	1700	1630	12.41
8	A'	1500	1438	11.12
9	A'	1441	1381	0.19
10	A'	1413	1354	3.77
11	A'	1298	1244	13.69
12	A'	1030	987	3.89
13	A'	973	933	0.15
14	A'	787	754	1.28
15	A'	640	613	47.87
16	A'	568	544	4.59
17	A'	394	378	0.16
18	A'	187	179	1.05
19	A"	3125	2995	13.42
20	A"	1482	1420	7.29
21	A"	1070	1025	1.24
22	A"	926	887	43.63
23	A"	747	716	0.12
24	A"	613	588	44.35
25	A"	553	530	5.62
26	A"	279	267	5.13
27	A"	173	166	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	0.806	0.000
H2	-1.596	1.891	0.000
H3	-1.966	0.392	0.881
H4	-1.966	0.392	-0.881
C5	0.516	-2.148	0.000
H6	0.721	-3.194	0.000
C7	0.306	-0.955	0.000
C8	0.000	0.442	0.000
C9	0.981	1.359	0.000
H10	2.027	1.071	0.000
H11	0.751	2.420	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0927	1.0953	1.0953	3.5562	4.5584	2.4967	1.5083	2.5062	3.5003	2.7401
H2	1.0927		1.7776	1.7776	4.5578	5.5884	3.4230	2.1554	2.6311	3.7141	2.4056
H3	1.0953	1.7776		1.7610	3.6587	4.5669	2.7840	2.1549	3.2242	4.1447	3.5030
H4	1.0953	1.7776	1.7610		3.6587	4.5669	2.7840	2.1549	3.2242	4.1447	3.5030
C5	3.5562	4.5578	3.6587	3.6587		1.0662	1.2114	2.6413	3.5381	3.5565	4.5747
H6	4.5584	5.5884	4.5669	4.5669	1.0662		2.2775	3.7075	4.5610	4.4611	5.6149
C7	2.4967	3.4230	2.7840	2.7840	1.2114	2.2775		1.4304	2.4107	2.6585	3.4048
C8	1.5083	2.1554	2.1549	2.1549	2.6413	3.7075	1.4304		1.3426	2.1219	2.1158
C9	2.5062	2.6311	3.2242	3.2242	3.5381	4.5610	2.4107	1.3426		1.0846	1.0860
H10	3.5003	3.7141	4.1447	4.1447	3.5565	4.4611	2.6585	2.1219	1.0846		1.8569
H11	2.7401	2.4056	3.5030	3.5030	4.5747	5.6149	3.4048	2.1158	1.0860	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.305	C1	C8	C9	122.963
H2	C1	H3	108.670	H2	C1	H4	108.670
H2	C1	C8	110.922	H3	C1	H4	107.016
H3	C1	C8	110.723	H4	C1	C8	110.723
C5	C7	C8	177.639	H6	C5	C7	178.870
C7	C8	C9	120.732	C8	C9	H10	121.539
C8	C9	H11	120.831	H10	C9	H11	117.630

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

using model chemistry: B3PW91/6-31G**

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	-0.418
2	H	0.136
3	H	0.154
4	H	0.154
5	C	-0.489
6	H	0.199
7	C	0.271
8	C	0.016
9	C	-0.289
10	H	0.139
11	H	0.126

	x	y	z	Total
	-0.365	0.296	0.000	0.470
CHELPG
AIM
ESP

<r²>	125.958
(<r²>)^1/2	11.223

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

using model chemistry: B3PW91/6-31G**

States and conformations

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