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	hartrees
Energy at 0K	-194.054817
Energy at 298.15K	-194.059293
Nuclear repulsion energy	140.941157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3349	63.45
2	A'	3177	3044	32.71
3	A'	3158	3025	1.83
4	A'	3140	3008	4.00
5	A'	3035	2908	23.66
6	A'	2218	2125	1.15
7	A'	1702	1631	5.90
8	A'	1512	1448	7.24
9	A'	1453	1392	4.09
10	A'	1420	1360	6.63
11	A'	1278	1225	0.04
12	A'	1134	1086	0.42
13	A'	982	941	19.40
14	A'	910	872	1.82
15	A'	667	639	2.90
16	A'	632	606	44.21
17	A'	381	365	5.17
18	A'	163	156	0.10
19	A"	3079	2950	21.13
20	A"	1513	1449	6.46
21	A"	1074	1029	0.29
22	A"	988	947	0.55
23	A"	761	729	21.37
24	A"	571	547	60.38
25	A"	513	491	1.44
26	A"	288	276	0.50
27	A"	150	144	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	3.171	-0.923	0.000
C2	2.254	-0.380	0.000
C3	1.207	0.230	0.000
H4	0.115	2.070	0.000
C5	0.000	0.986	0.000
H6	-2.077	1.159	0.000
C7	-1.240	0.462	0.000
H8	-0.682	-1.618	0.000
H9	-2.184	-1.255	0.880
H10	-2.184	-1.255	-0.880
C11	-1.581	-0.996	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0660	2.2774	4.2774	3.7015	5.6457	4.6230	3.9151	5.4371	5.4371	4.7519
C2	1.0660		1.2114	3.2518	2.6355	4.5958	3.5934	3.1863	4.6083	4.6083	3.8834
C3	2.2774	1.2114		2.1391	1.4244	3.4128	2.4579	2.6434	3.8058	3.8058	3.0455
H4	4.2774	3.2518	2.1391		1.0891	2.3730	2.1018	3.7731	4.1369	4.1369	3.5028
C5	3.7015	2.6355	1.4244	1.0891		2.0839	1.3459	2.6927	3.2512	3.2512	2.5352
H6	5.6457	4.5958	3.4128	2.3730	2.0839		1.0892	3.1082	2.5721	2.5721	2.2114
C7	4.6230	3.5934	2.4579	2.1018	1.3459	1.0892		2.1542	2.1487	2.1487	1.4974
H8	3.9151	3.1863	2.6434	3.7731	2.6927	3.1082	2.1542		1.7786	1.7786	1.0932
H9	5.4371	4.6083	3.8058	4.1369	3.2512	2.5721	2.1487	1.7786		1.7605	1.0985
H10	5.4371	4.6083	3.8058	4.1369	3.2512	2.5721	2.1487	1.7786	1.7605		1.0985
C11	4.7519	3.8834	3.0455	3.5028	2.5352	2.2114	1.4974	1.0932	1.0985	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.608	C2	C3	C5	178.196
C3	C5	H4	116.007	C3	C5	C7	125.026
H4	C5	C7	118.967	C5	C7	H6	117.301
C5	C7	C11	126.077	H6	C7	C11	116.622
C7	C11	H8	111.567	C7	C11	H9	110.798
C7	C11	H10	110.798	H8	C11	H9	108.492
H8	C11	H10	108.492	H9	C11	H10	106.521

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

using model chemistry: B3LYPultrafine/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	H	0.192
2	C	-0.510
3	C	0.339
4	H	0.156
5	C	-0.253
6	H	0.135
7	C	-0.060
8	H	0.173
9	H	0.161
10	H	0.161
11	C	-0.493

	x	y	z	Total
	-0.714	-0.167	0.000	0.734
CHELPG
AIM
ESP

	x	y	z
x	12.106	-0.761	0.000
y	-0.761	6.621	0.000
z	0.000	0.000	3.674

<r²>	133.701
(<r²>)^1/2	11.563

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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