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	hartrees
Energy at 0K	-193.800294
Energy at 298.15K	-193.804590
Nuclear repulsion energy	140.739465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3401	72.03
2	A'	3101	3069	22.75
3	A'	3080	3049	0.54
4	A'	3069	3037	2.19
5	A'	2962	2932	18.16
6	A'	2148	2126	1.23
7	A'	1636	1619	6.52
8	A'	1429	1414	7.38
9	A'	1379	1364	6.10
10	A'	1339	1326	6.31
11	A'	1223	1210	0.02
12	A'	1086	1075	0.12
13	A'	955	945	19.61
14	A'	895	886	4.28
15	A'	646	639	4.02
16	A'	587	581	39.46
17	A'	360	356	4.71
18	A'	152	151	0.10
19	A"	3016	2985	12.13
20	A"	1429	1414	5.40
21	A"	1016	1006	0.31
22	A"	946	936	0.41
23	A"	731	723	14.86
24	A"	531	526	56.35
25	A"	478	473	0.44
26	A"	270	267	0.40
27	A"	152	150	0.79

Atom	x (Å)	y (Å)	z (Å)
H1	3.176	-0.921	0.000
C2	2.255	-0.378	0.000
C3	1.202	0.236	0.000
H4	0.115	2.078	0.000
C5	0.000	0.987	0.000
H6	-2.091	1.157	0.000
C7	-1.245	0.459	0.000
H8	-0.663	-1.616	0.000
H9	-2.181	-1.266	0.884
H10	-2.181	-1.266	-0.884
C11	-1.574	-0.999	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0699	2.2885	4.2857	3.7056	5.6624	4.6323	3.9013	5.4406	5.4406	4.7506
C2	1.0699		1.2186	3.2571	2.6357	4.6087	3.5989	3.1691	4.6092	4.6092	3.8784
C3	2.2885	1.2186		2.1387	1.4174	3.4192	2.4575	2.6276	3.8053	3.8053	3.0377
H4	4.2857	3.2571	2.1387		1.0962	2.3898	2.1138	3.7742	4.1510	4.1510	3.5093
C5	3.7056	2.6357	1.4174	1.0962		2.0978	1.3528	2.6861	3.2581	3.2581	2.5341
H6	5.6624	4.6087	3.4192	2.3898	2.0978		1.0962	3.1191	2.5809	2.5809	2.2173
C7	4.6323	3.5989	2.4575	2.1138	1.3528	1.0962		2.1554	2.1525	2.1525	1.4948
H8	3.9013	3.1691	2.6276	3.7742	2.6861	3.1191	2.1554		1.7912	1.7912	1.1001
H9	5.4406	4.6092	3.8053	4.1510	3.2581	2.5809	2.1525	1.7912		1.7671	1.1050
H10	5.4406	4.6092	3.8053	4.1510	3.2581	2.5809	2.1525	1.7912	1.7671		1.1050
C11	4.7506	3.8784	3.0377	3.5093	2.5341	2.2173	1.4948	1.1001	1.1050	1.1050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.706	C2	C3	C5	178.216
C3	C5	H4	116.018	C3	C5	C7	125.011
H4	C5	C7	118.971	C5	C7	H6	117.492
C5	C7	C11	125.652	H6	C7	C11	116.856
C7	C11	H8	111.420	C7	C11	H9	110.891
C7	C11	H10	110.891	H8	C11	H9	108.638
H8	C11	H10	108.638	H9	C11	H10	106.186

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.454
3	C	0.319
4	H	0.119
5	C	-0.221
6	H	0.106
7	C	-0.013
8	H	0.150
9	H	0.144
10	H	0.144
11	C	-0.486

	x	y	z	Total
	-0.729	-0.189	0.000	0.754
CHELPG
AIM
ESP

	x	y	z
x	12.731	-0.675	0.000
y	-0.675	7.276	0.000
z	0.000	0.000	4.357

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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