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	hartrees
Energy at 0K	-192.923116
Energy at 298.15K	-192.927659
HF Energy	-192.923116
Nuclear repulsion energy	138.191042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3324	75.54
2	A'	3216	3048	12.59
3	A'	3197	3030	4.30
4	A'	3156	2991	9.80
5	A'	3075	2914	15.42
6	A'	2264	2146	1.98
7	A'	1737	1647	4.82
8	A'	1559	1477	17.16
9	A'	1476	1399	7.29
10	A'	1383	1311	1.41
11	A'	1366	1295	0.02
12	A'	1159	1098	3.97
13	A'	1044	989	10.44
14	A'	941	892	6.18
15	A'	767	727	52.23
16	A'	564	535	4.92
17	A'	406	385	2.18
18	A'	176	167	1.89
19	A"	3134	2970	12.12
20	A"	1551	1470	13.06
21	A"	1119	1060	1.41
22	A"	1011	958	60.41
23	A"	852	808	0.00
24	A"	721	684	61.04
25	A"	467	442	1.37
26	A"	184	175	0.05
27	A"	169	160	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.327	-0.441	0.000
H2	-2.753	-0.933	0.883
H3	-2.753	-0.933	-0.883
H4	-2.647	0.605	0.000
C5	-0.830	-0.558	0.000
H6	-0.411	-1.561	0.000
C7	0.000	0.490	0.000
H8	-0.402	1.500	0.000
C9	1.420	0.366	0.000
C10	2.621	0.286	0.000
H11	3.668	0.467	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0969	1.0969	1.0943	1.5013	2.2186	2.5064	2.7342	3.8327	5.0010	6.0630
H2	1.0969		1.7665	1.7771	2.1486	2.5797	3.2221	3.4968	4.4582	5.5803	6.6302
H3	1.0969	1.7665		1.7771	2.1486	2.5797	3.2221	3.4968	4.4582	5.5803	6.6302
H4	1.0943	1.7771	1.7771		2.1568	3.1125	2.6493	2.4167	4.0735	5.2772	6.3158
C5	1.5013	2.1486	2.1486	2.1568		1.0869	1.3366	2.1021	2.4321	3.5527	4.6131
H6	2.2186	2.5797	2.5797	3.1125	1.0869		2.0912	3.0609	2.6577	3.5503	4.5551
C7	2.5064	3.2221	3.2221	2.6493	1.3366	2.0912		1.0876	1.4251	2.6286	3.6676
H8	2.7342	3.4968	3.4968	2.4167	2.1021	3.0609	1.0876		2.1461	3.2574	4.1986
C9	3.8327	4.4582	4.4582	4.0735	2.4321	2.6577	1.4251	2.1461		1.2036	2.2501
C10	5.0010	5.5803	5.5803	5.2772	3.5527	3.5503	2.6286	3.2574	1.2036		1.0623
H11	6.0630	6.6302	6.6302	6.3158	4.6131	4.5551	3.6676	4.1986	2.2501	1.0623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.113	C1	C5	C7	123.960
H2	C1	H3	107.263	H2	C1	H4	108.389
H2	C1	C5	110.615	H3	C1	H4	108.389
H3	C1	C5	110.615	H4	C1	C5	111.434
C5	C7	H8	119.905	C5	C7	C9	123.411
H6	C5	C7	118.927	C7	C9	C10	178.794
H8	C7	C9	116.684	C9	C10	H11	166.409

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

using model chemistry: wB97X-D/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
1	C	-0.662
2	H	0.231
3	H	0.231
4	H	0.222
5	C	-0.164
6	H	0.230
7	C	-0.272
8	H	0.240
9	C	0.048
10	C	-0.393
11	H	0.289

	x	y	z	Total
	-0.981	-0.344	0.000	1.039
CHELPG
AIM
ESP

	x	y	z
x	12.274	1.432	0.000
y	1.432	5.539	0.000
z	0.000	0.000	3.053

<r²>	158.254
(<r²>)^1/2	12.580

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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