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	hartrees
Energy at 0K	-192.996225
Energy at 298.15K	-193.000834
Nuclear repulsion energy	141.170634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3374	63.86
2	A'	3180	3069	23.43
3	A'	3157	3046	0.45
4	A'	3137	3027	2.79
5	A'	3038	2931	16.40
6	A'	2223	2145	0.84
7	A'	1685	1626	3.82
8	A'	1546	1491	10.72
9	A'	1465	1414	7.14
10	A'	1456	1405	6.32
11	A'	1305	1259	0.37
12	A'	1148	1108	2.08
13	A'	978	943	21.28
14	A'	892	861	1.60
15	A'	727	702	48.65
16	A'	680	656	2.16
17	A'	379	365	7.21
18	A'	163	157	0.40
19	A"	3078	2970	16.79
20	A"	1554	1499	9.95
21	A"	1104	1065	0.04
22	A"	1007	972	0.64
23	A"	766	739	38.85
24	A"	685	661	49.53
25	A"	515	497	16.05
26	A"	275	265	1.72
27	A"	146	141	0.86

Atom	x (Å)	y (Å)	z (Å)
H1	3.145	-0.946	0.000
C2	2.236	-0.397	0.000
C3	1.200	0.227	0.000
H4	0.125	2.075	0.000
C5	0.000	0.995	0.000
H6	-2.084	1.158	0.000
C7	-1.239	0.474	0.000
H8	-0.653	-1.597	0.000
H9	-2.162	-1.257	0.884
H10	-2.162	-1.257	-0.884
C11	-1.565	-0.995	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0615	2.2714	4.2716	3.6954	5.6359	4.6079	3.8528	5.3888	5.3888	4.7101
C2	1.0615		1.2099	3.2509	2.6340	4.5913	3.5827	3.1284	4.5680	4.5680	3.8483
C3	2.2714	1.2099		2.1376	1.4243	3.4129	2.4512	2.5998	3.7797	3.7797	3.0231
H4	4.2716	3.2509	2.1376		1.0874	2.3912	2.1031	3.7530	4.1367	4.1367	3.5044
C5	3.6954	2.6340	1.4243	1.0874		2.0900	1.3439	2.6723	3.2443	3.2443	2.5316
H6	5.6359	4.5913	3.4129	2.3912	2.0900		1.0872	3.1043	2.5730	2.5730	2.2149
C7	4.6079	3.5827	2.4512	2.1031	1.3439	1.0872		2.1519	2.1515	2.1515	1.5048
H8	3.8528	3.1284	2.5998	3.7530	2.6723	3.1043	2.1519		1.7817	1.7817	1.0928
H9	5.3888	4.5680	3.7797	4.1367	3.2443	2.5730	2.1515	1.7817		1.7675	1.0981
H10	5.3888	4.5680	3.7797	4.1367	3.2443	2.5730	2.1515	1.7817	1.7675		1.0981
C11	4.7101	3.8483	3.0231	3.5044	2.5316	2.2149	1.5048	1.0928	1.0981	1.0981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.893	C2	C3	C5	178.450
C3	C5	H4	116.010	C3	C5	C7	124.594
H4	C5	C7	119.396	C5	C7	H6	118.186
C5	C7	C11	125.325	H6	C7	C11	116.490
C7	C11	H8	110.877	C7	C11	H9	110.527
C7	C11	H10	110.527	H8	C11	H9	108.814
H8	C11	H10	108.814	H9	C11	H10	107.180

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

using model chemistry: B3LYP/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	0.246	0.306
2	C	-0.354	-0.495
3	C	0.066	0.239
4	H	0.213	0.212
5	C	-0.254	-0.439
6	H	0.191	0.098
7	C	-0.128	0.063
8	H	0.221	0.126
9	H	0.207	0.109
10	H	0.207	0.109
11	C	-0.614	-0.329

	x	y	z	Total
	-0.739	-0.186	0.000	0.762
CHELPG
AIM
ESP	-0.728	-0.192	0.000	0.752

	x	y	z
x	11.402	-0.823	0.000
y	-0.823	6.125	0.000
z	0.000	0.000	3.048

<r²>	132.888
(<r²>)^1/2	11.528

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

using model chemistry: B3LYP/3-21G

States and conformations

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