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	hartrees
Energy at 0K	-192.126892
Energy at 298.15K	-192.131166
HF Energy	-191.675571
Nuclear repulsion energy	140.164924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3319	45.30
2	A'	3201	3056	22.33
3	A'	3178	3034	2.95
4	A'	3164	3020	2.86
5	A'	3078	2938	12.81
6	A'	2121	2024	1.86
7	A'	1668	1592	0.81
8	A'	1585	1513	4.92
9	A'	1489	1421	7.29
10	A'	1473	1406	3.26
11	A'	1322	1262	0.62
12	A'	1158	1105	2.74
13	A'	967	923	15.71
14	A'	877	837	1.22
15	A'	675	644	3.21
16	A'	645	615	45.85
17	A'	369	352	5.04
18	A'	156	149	0.39
19	A"	3137	2994	16.35
20	A"	1590	1518	7.61
21	A"	1131	1079	0.19
22	A"	993	948	0.26
23	A"	763	728	26.80
24	A"	567	541	72.39
25	A"	427	407	0.34
26	A"	195	186	0.10
27	A"	131	125	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	3.151	-0.992	0.000
C2	2.248	-0.427	0.000
C3	1.209	0.224	0.000
H4	0.129	2.091	0.000
C5	0.000	1.010	0.000
H6	-2.091	1.175	0.000
C7	-1.246	0.489	0.000
H8	-0.658	-1.586	0.000
H9	-2.167	-1.254	0.887
H10	-2.167	-1.254	-0.887
C11	-1.577	-0.992	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0651	2.2911	4.3167	3.7334	5.6724	4.6401	3.8549	5.3982	5.3982	4.7283
C2	1.0651		1.2260	3.2905	2.6683	4.6256	3.6127	3.1287	4.5792	4.5792	3.8672
C3	2.2911	1.2260		2.1568	1.4424	3.4345	2.4697	2.5996	3.7907	3.7907	3.0400
H4	4.3167	3.2905	2.1568		1.0881	2.4015	2.1114	3.7594	4.1530	4.1530	3.5237
C5	3.7334	2.6683	1.4424	1.0881		2.0975	1.3510	2.6777	3.2573	3.2573	2.5490
H6	5.6724	4.6256	3.4345	2.4015	2.0975		1.0884	3.1105	2.5871	2.5871	2.2276
C7	4.6401	3.6127	2.4697	2.1114	1.3510	1.0884		2.1562	2.1614	2.1614	1.5176
H8	3.8549	3.1287	2.5996	3.7594	2.6777	3.1105	2.1562		1.7817	1.7817	1.0941
H9	5.3982	4.5792	3.7907	4.1530	3.2573	2.5871	2.1614	1.7817		1.7731	1.0967
H10	5.3982	4.5792	3.7907	4.1530	3.2573	2.5871	2.1614	1.7817	1.7731		1.0967
C11	4.7283	3.8672	3.0400	3.5237	2.5490	2.2276	1.5176	1.0941	1.0967	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.979	C2	C3	C5	178.988
C3	C5	H4	116.223	C3	C5	C7	124.255
H4	C5	C7	119.522	C5	C7	H6	118.201
C5	C7	C11	125.291	H6	C7	C11	116.508
C7	C11	H8	110.238	C7	C11	H9	110.502
C7	C11	H10	110.502	H8	C11	H9	108.829
H8	C11	H10	108.829	H9	C11	H10	107.878

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)

using model chemistry: MP2/3-21G

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	ESP
1	H	0.280	0.299
2	C	-0.330	-0.479
3	C	-0.034	0.241
4	H	0.217	0.204
5	C	-0.204	-0.426
6	H	0.191	0.089
7	C	-0.135	0.061
8	H	0.212	0.109
9	H	0.199	0.095
10	H	0.199	0.095
11	C	-0.595	-0.288

	x	y	z	Total
	-0.521	-0.154	0.000	0.544
CHELPG
AIM
ESP	-0.516	-0.164	0.000	0.541

	x	y	z
x	9.965	-0.848	0.000
y	-0.848	5.919	0.000
z	0.000	0.000	2.989

<r²>	134.740
(<r²>)^1/2	11.608

All results from a given calculation for C5H6 (3-Penten-1-yne, (Z)-)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)