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	hartrees
Energy at 0K	-194.052894
Energy at 298.15K	-194.057361
Nuclear repulsion energy	142.592744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3356	61.40
2	A'	3261	3131	9.74
3	A'	3174	3048	4.39
4	A'	3136	3012	17.92
5	A'	3049	2928	19.43
6	A'	2220	2132	0.21
7	A'	1697	1630	11.00
8	A'	1524	1463	9.54
9	A'	1459	1401	0.08
10	A'	1437	1380	1.60
11	A'	1298	1247	13.84
12	A'	1043	1001	3.15
13	A'	975	936	0.29
14	A'	781	750	1.35
15	A'	620	595	47.01
16	A'	567	544	3.13
17	A'	396	381	0.19
18	A'	186	179	0.82
19	A"	3106	2982	17.47
20	A"	1506	1446	6.51
21	A"	1086	1043	0.94
22	A"	928	891	41.70
23	A"	749	719	0.16
24	A"	590	567	34.82
25	A"	549	527	12.28
26	A"	280	269	3.87
27	A"	177	170	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.800	0.000
H2	-1.609	1.885	0.000
H3	-1.973	0.384	0.881
H4	-1.973	0.384	-0.881
C5	0.527	-2.148	0.000
H6	0.733	-3.194	0.000
C7	0.312	-0.956	0.000
C8	0.000	0.442	0.000
C9	0.975	1.366	0.000
H10	2.024	1.089	0.000
H11	0.739	2.427	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0940	1.0965	1.0965	3.5610	4.5615	2.5026	1.5139	2.5104	3.5067	2.7440
H2	1.0940		1.7788	1.7788	4.5636	5.5929	3.4299	2.1615	2.6353	3.7191	2.4095
H3	1.0965	1.7788		1.7626	3.6655	4.5715	2.7918	2.1619	3.2300	4.1534	3.5081
H4	1.0965	1.7788	1.7626		3.6655	4.5715	2.7918	2.1619	3.2300	4.1534	3.5081
C5	3.5610	4.5636	3.6655	3.6655		1.0662	1.2105	2.6424	3.5421	3.5656	4.5791
H6	4.5615	5.5929	4.5715	4.5715	1.0662		2.2766	3.7086	4.5662	4.4727	5.6202
C7	2.5026	3.4299	2.7918	2.7918	1.2105	2.2766		1.4325	2.4153	2.6671	3.4098
C8	1.5139	2.1615	2.1619	2.1619	2.6424	3.7086	1.4325		1.3435	2.1248	2.1180
C9	2.5104	2.6353	3.2300	3.2300	3.5421	4.5662	2.4153	1.3435		1.0851	1.0863
H10	3.5067	3.7191	4.1534	4.1534	3.5656	4.4727	2.6671	2.1248	1.0851		1.8549
H11	2.7440	2.4095	3.5081	3.5081	4.5791	5.6202	3.4098	2.1180	1.0863	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.267	C1	C8	C9	122.830
H2	C1	H3	108.593	H2	C1	H4	108.593
H2	C1	C8	110.939	H3	C1	H4	106.973
H3	C1	C8	110.809	H4	C1	C8	110.809
C5	C7	C8	177.670	H6	C5	C7	179.105
C7	C8	C9	120.903	C8	C9	H10	121.708
C8	C9	H11	120.943	H10	C9	H11	117.349

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

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	C	-0.496	-0.095	-0.011	-0.367
2	H	0.154	0.039	0.021	0.103
3	H	0.168	0.039	0.031	0.115
4	H	0.168	0.039	0.031	0.115
5	C	-0.536	-0.386	0.107	-0.368
6	H	0.195	0.264	0.169	0.273
7	C	0.324	0.023	-0.450	-0.053
8	C	0.078	0.190	0.073	0.326
9	C	-0.355	-0.440	-0.070	-0.532
10	H	0.155	0.162	0.055	0.196
11	H	0.143	0.165	0.043	0.192

	x	y	Total
	-0.341	0.264	0.431
CHELPG	-0.286	0.247	0.377
AIM	-0.088	0.446	0.455
ESP	-0.343	0.267	0.434

	x	y	z
x	6.868	0.260	0.000
y	0.260	11.467	0.000
z	0.000	0.000	3.643

<r²>	126.429
(<r²>)^1/2	11.244

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

using model chemistry: B3LYP/6-31G*

States and conformations

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