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	hartrees
Energy at 0K	-192.764610
Energy at 298.15K	-192.769505
Nuclear repulsion energy	141.340415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3300	82.20
2	A'	3349	3041	19.67
3	A'	3318	3013	12.43
4	A'	3292	2989	5.23
5	A'	3177	2885	32.03
6	A'	2386	2167	4.46
7	A'	1855	1685	9.43
8	A'	1580	1435	8.20
9	A'	1541	1400	1.44
10	A'	1496	1359	7.66
11	A'	1353	1228	0.42
12	A'	1202	1092	0.10
13	A'	1024	930	17.90
14	A'	951	863	1.09
15	A'	802	728	42.10
16	A'	701	637	2.56
17	A'	409	371	8.68
18	A'	175	159	0.43
19	A"	3234	2936	26.68
20	A"	1582	1437	6.98
21	A"	1165	1058	0.94
22	A"	1087	987	1.99
23	A"	823	748	31.29
24	A"	768	698	42.29
25	A"	552	501	13.37
26	A"	304	276	2.78
27	A"	154	140	0.61

Atom	x (Å)	y (Å)	z (Å)
H1	3.161	-0.938	0.000
C2	2.246	-0.395	0.000
C3	1.217	0.213	0.000
H4	0.129	2.060	0.000
C5	0.000	0.985	0.000
H6	-2.053	1.174	0.000
C7	-1.226	0.472	0.000
H8	-0.713	-1.621	0.000
H9	-2.197	-1.217	0.879
H10	-2.197	-1.217	-0.879
C11	-1.592	-0.981	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0636	2.2587	4.2638	3.6998	5.6256	4.6077	3.9329	5.4368	5.4368	4.7531
C2	1.0636		1.1951	3.2418	2.6363	4.5770	3.5788	3.2029	4.6039	4.6039	3.8831
C3	2.2587	1.1951		2.1438	1.4415	3.4090	2.4570	2.6624	3.8051	3.8051	3.0527
H4	4.2638	3.2418	2.1438		1.0826	2.3554	2.0874	3.7760	4.1140	4.1140	3.4940
C5	3.6998	2.6363	1.4415	1.0826		2.0622	1.3291	2.7018	3.2330	3.2330	2.5298
H6	5.6256	4.5770	3.4090	2.3554	2.0622		1.0851	3.1000	2.5518	2.5518	2.2035
C7	4.6077	3.5788	2.4570	2.0874	1.3291	1.0851		2.1551	2.1378	2.1378	1.4982
H8	3.9329	3.2029	2.6624	3.7760	2.7018	3.1000	2.1551		1.7723	1.7723	1.0881
H9	5.4368	4.6039	3.8051	4.1140	3.2330	2.5518	2.1378	1.7723		1.7587	1.0933
H10	5.4368	4.6039	3.8051	4.1140	3.2330	2.5518	2.1378	1.7723	1.7587		1.0933
C11	4.7531	3.8831	3.0527	3.4940	2.5298	2.2035	1.4982	1.0881	1.0933	1.0933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.850	C2	C3	C5	178.189
C3	C5	H4	115.548	C3	C5	C7	124.905
H4	C5	C7	119.547	C5	C7	H6	116.981
C5	C7	C11	126.864	H6	C7	C11	116.155
C7	C11	H8	111.896	C7	C11	H9	110.188
C7	C11	H10	110.188	H8	C11	H9	108.671
H8	C11	H10	108.671	H9	C11	H10	107.088

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	H	0.042	0.300
2	C	-0.356	-0.480
3	C	0.266	0.160
4	H	0.052	0.127
5	C	-0.100	-0.213
6	H	0.034	0.091
7	C	-0.110	-0.104
8	H	0.055	-0.027
9	H	0.048	-0.030
10	H	0.048	-0.030
11	C	0.021	0.206

	x	y	z	Total
	-0.888	-0.186	0.000	0.907
CHELPG
AIM
ESP

	x	y	z
x	11.954	-0.552	0.000
y	-0.552	6.719	0.000
z	0.000	0.000	4.040

<r²>	133.851
(<r²>)^1/2	11.569

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

using model chemistry: HF/cc-pVDZ

States and conformations

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