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	hartrees
Energy at 0K	-30.821750
Energy at 298.15K	-30.826506
Nuclear repulsion energy	73.232111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3292	77.86
2	A'	3389	3043	32.19
3	A'	3351	3010	28.21
4	A'	3326	2987	9.90
5	A'	3221	2893	47.61
6	A'	2390	2146	8.17
7	A'	1856	1667	7.81
8	A'	1609	1445	7.89
9	A'	1558	1400	0.10
10	A'	1499	1346	10.48
11	A'	1344	1206	0.42
12	A'	1202	1080	0.28
13	A'	1023	919	16.09
14	A'	952	855	1.18
15	A'	791	711	59.41
16	A'	677	608	1.64
17	A'	381	342	9.00
18	A'	154	138	1.01
19	A"	3273	2939	50.75
20	A"	1615	1450	8.26
21	A"	1168	1049	2.61
22	A"	1092	980	3.53
23	A"	838	752	36.62
24	A"	771	693	75.87
25	A"	533	479	14.39
26	A"	302	271	3.13
27	A"	145	130	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	3.276	-0.783	0.000
C2	2.342	-0.280	0.000
C3	1.256	0.286	0.000
H4	0.088	2.106	0.000
C5	0.000	1.030	0.000
H6	-2.077	1.111	0.000
C7	-1.218	0.451	0.000
H8	-0.590	-1.623	0.000
H9	-2.096	-1.304	0.880
H10	-2.096	-1.304	-0.880
C11	-1.506	-1.038	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0607	2.2862	4.3029	3.7446	5.6781	4.6605	3.9565	5.4690	5.4690	4.7892
C2	1.0607		1.2255	3.2830	2.6840	4.6328	3.6347	3.2254	4.6396	4.6396	3.9225
C3	2.2862	1.2255		2.1625	1.4595	3.4328	2.4792	2.6558	3.8133	3.8133	3.0629
H4	4.3029	3.2830	2.1625		1.0798	2.3824	2.1090	3.7907	4.1449	4.1449	3.5253
C5	3.7446	2.6840	1.4595	1.0798		2.0781	1.3490	2.7182	3.2588	3.2588	2.5584
H6	5.6781	4.6328	3.4328	2.3824	2.0781		1.0833	3.1122	2.5711	2.5711	2.2233
C7	4.6605	3.6347	2.4792	2.1090	1.3490	1.0833		2.1666	2.1508	2.1508	1.5159
H8	3.9565	3.2254	2.6558	3.7907	2.7182	3.1122	2.1666		1.7733	1.7733	1.0872
H9	5.4690	4.6396	3.8133	4.1449	3.2588	2.5711	2.1508	1.7733		1.7604	1.0927
H10	5.4690	4.6396	3.8133	4.1449	3.2588	2.5711	2.1508	1.7733	1.7604		1.0927
C11	4.7892	3.9225	3.0629	3.5253	2.5584	2.2233	1.5159	1.0872	1.0927	1.0927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.213	C2	C3	C5	176.888
C3	C5	H4	115.971	C3	C5	C7	123.906
H4	C5	C7	120.123	C5	C7	H6	116.967
C5	C7	C11	126.411	H6	C7	C11	116.622
C7	C11	H8	111.615	C7	C11	H9	110.016
C7	C11	H10	110.016	H8	C11	H9	108.880
H8	C11	H10	108.880	H9	C11	H10	107.323

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

using model chemistry: HF/CEP-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	0.368
2	C	-0.180
3	C	-0.751
4	H	0.278
5	C	0.177
6	H	0.228
7	C	-0.297
8	H	0.154
9	H	0.111
10	H	0.111
11	C	-0.199

	x	y	z	Total
	-1.045	-0.228	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	12.313	-0.392	0.000
y	-0.392	6.506	0.000
z	0.000	0.000	4.048

<r²>	109.636
(<r²>)^1/2	10.471

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

using model chemistry: HF/CEP-31G*

States and conformations

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