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	hartrees
Energy at 0K	-193.966070
Energy at 298.15K	-193.970558
Nuclear repulsion energy	141.328994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3344	76.58
2	A'	3199	3060	22.08
3	A'	3180	3042	2.11
4	A'	3159	3022	3.03
5	A'	3051	2918	19.91
6	A'	2215	2119	7.22
7	A'	1707	1633	7.41
8	A'	1479	1414	11.46
9	A'	1428	1366	7.59
10	A'	1387	1327	6.92
11	A'	1260	1205	0.08
12	A'	1120	1071	0.04
13	A'	977	935	20.50
14	A'	918	878	3.18
15	A'	662	633	40.00
16	A'	655	627	19.18
17	A'	378	362	7.96
18	A'	159	152	0.48
19	A"	3111	2976	12.80
20	A"	1479	1415	9.01
21	A"	1055	1009	1.08
22	A"	984	942	0.99
23	A"	754	722	29.01
24	A"	616	589	66.82
25	A"	515	493	15.81
26	A"	284	271	2.21
27	A"	135	129	0.99

Atom	x (Å)	y (Å)	z (Å)
H1	3.159	-0.937	0.000
C2	2.245	-0.390	0.000
C3	1.200	0.226	0.000
H4	0.120	2.067	0.000
C5	0.000	0.987	0.000
H6	-2.072	1.162	0.000
C7	-1.238	0.464	0.000
H8	-0.673	-1.605	0.000
H9	-2.173	-1.246	0.878
H10	-2.173	-1.246	-0.878
C11	-1.572	-0.987	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0656	2.2781	4.2739	3.6991	5.6367	4.6149	3.8895	5.4126	5.4126	4.7311
C2	1.0656		1.2125	3.2488	2.6335	4.5874	3.5859	3.1604	4.5847	4.5847	3.8631
C3	2.2781	1.2125		2.1351	1.4213	3.4038	2.4499	2.6192	3.7836	3.7836	3.0260
H4	4.2739	3.2488	2.1351		1.0868	2.3716	2.1005	3.7566	4.1234	4.1234	3.4914
C5	3.6991	2.6335	1.4213	1.0868		2.0796	1.3437	2.6778	3.2370	3.2370	2.5235
H6	5.6367	4.5874	3.4038	2.3716	2.0796		1.0874	3.1002	2.5644	2.5644	2.2061
C7	4.6149	3.5859	2.4499	2.1005	1.3437	1.0874		2.1449	2.1376	2.1376	1.4893
H8	3.8895	3.1604	2.6192	3.7566	2.6778	3.1002	2.1449		1.7750	1.7750	1.0909
H9	5.4126	4.5847	3.7836	4.1234	3.2370	2.5644	2.1376	1.7750		1.7564	1.0952
H10	5.4126	4.5847	3.7836	4.1234	3.2370	2.5644	2.1376	1.7750	1.7564		1.0952
C11	4.7311	3.8631	3.0260	3.4914	2.5235	2.2061	1.4893	1.0909	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.619	C2	C3	C5	178.153
C3	C5	H4	116.060	C3	C5	C7	124.726
H4	C5	C7	119.214	C5	C7	H6	117.221
C5	C7	C11	125.856	H6	C7	C11	116.923
C7	C11	H8	111.533	C7	C11	H9	110.685
C7	C11	H10	110.685	H8	C11	H9	108.579
H8	C11	H10	108.579	H9	C11	H10	106.621

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

using model chemistry: B1B95/6-31+G**

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	0.221
2	C	-0.043
3	C	0.193
4	H	0.170
5	C	-0.474
6	H	0.150
7	C	0.006
8	H	0.179
9	H	0.172
10	H	0.172
11	C	-0.745

	x	y	z	Total
	-0.884	-0.230	0.000	0.913
CHELPG
AIM
ESP

	x	y	z
x	13.273	-0.747	0.000
y	-0.747	7.690	0.000
z	0.000	0.000	5.410

<r²>	133.300
(<r²>)^1/2	11.546

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

using model chemistry: B1B95/6-31+G**

States and conformations

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