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	hartrees
Energy at 0K	-193.781317
Energy at 298.15K	-193.785571
Nuclear repulsion energy	141.954352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3368	60.40
2	A'	3196	3144	8.45
3	A'	3106	3054	3.53
4	A'	3080	3029	14.73
5	A'	2986	2937	17.18
6	A'	2153	2117	0.29
7	A'	1642	1615	11.66
8	A'	1474	1450	10.82
9	A'	1409	1385	0.12
10	A'	1382	1360	2.88
11	A'	1266	1245	13.74
12	A'	1006	989	3.70
13	A'	951	935	0.18
14	A'	772	760	1.03
15	A'	576	566	43.41
16	A'	535	526	6.50
17	A'	384	377	0.19
18	A'	176	173	0.71
19	A"	3050	2999	13.01
20	A"	1456	1432	7.54
21	A"	1046	1029	1.32
22	A"	874	860	43.56
23	A"	721	709	0.25
24	A"	549	540	9.12
25	A"	506	498	38.91
26	A"	268	264	3.41
27	A"	172	169	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.473	0.798	0.000
H2	-1.613	1.890	0.000
H3	-1.979	0.377	0.887
H4	-1.979	0.377	-0.887
C5	0.523	-2.159	0.000
H6	0.735	-3.212	0.000
C7	0.316	-0.954	0.000
C8	0.000	0.441	0.000
C9	0.978	1.378	0.000
H10	2.036	1.102	0.000
H11	0.733	2.444	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1016	1.1042	1.1042	3.5672	4.5771	2.5034	1.5153	2.5189	3.5221	2.7520
H2	1.1016		1.7918	1.7918	4.5781	5.6164	3.4365	2.1683	2.6416	3.7333	2.4098
H3	1.1042	1.7918		1.7735	3.6711	4.5858	2.7969	2.1694	3.2454	4.1751	3.5227
H4	1.1042	1.7918	1.7735		3.6711	4.5858	2.7969	2.1694	3.2454	4.1751	3.5227
C5	3.5672	4.5781	3.6711	3.6711		1.0740	1.2226	2.6522	3.5655	3.5944	4.6075
H6	4.5771	5.6164	4.5858	4.5858	1.0740		2.2963	3.7261	4.5957	4.5054	5.6556
C7	2.5034	3.4365	2.7969	2.7969	1.2226	2.2963		1.4305	2.4239	2.6806	3.4234
C8	1.5153	2.1683	2.1694	2.1694	2.6522	3.7261	1.4305		1.3542	2.1406	2.1325
C9	2.5189	2.6416	3.2454	3.2454	3.5655	4.5957	2.4239	1.3542		1.0931	1.0944
H10	3.5221	3.7333	4.1751	4.1751	3.5944	4.5054	2.6806	2.1406	1.0931		1.8712
H11	2.7520	2.4098	3.5227	3.5227	4.6075	5.6556	3.4234	2.1325	1.0944	1.8712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.355	C1	C8	C9	122.655
H2	C1	H3	108.640	H2	C1	H4	108.640
H2	C1	C8	110.910	H3	C1	H4	106.841
H3	C1	C8	110.841	H4	C1	C8	110.841
C5	C7	C8	177.023	H6	C5	C7	178.402
C7	C8	C9	120.990	C8	C9	H10	121.643
C8	C9	H11	120.754	H10	C9	H11	117.603

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

using model chemistry: PBEPBEultrafine/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	-0.541
2	H	0.168
3	H	0.184
4	H	0.184
5	C	-0.527
6	H	0.198
7	C	0.324
8	C	0.066
9	C	-0.369
10	H	0.164
11	H	0.151

	x	y	z	Total
	-0.376	0.252	0.000	0.453
CHELPG
AIM
ESP

	x	y	z
x	7.062	0.180	0.000
y	0.180	11.912	0.000
z	0.000	0.000	3.711

<r²>	127.213
(<r²>)^1/2	11.279

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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