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	hartrees
Energy at 0K	-192.998248
Energy at 298.15K	-193.002553
Nuclear repulsion energy	138.987912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3395	3358	102.95
2	A	3079	3046	10.72
3	A	3050	3017	3.14
4	A	3044	3011	7.77
5	A	2953	2920	13.37
6	A	2169	2145	8.78
7	A	1677	1659	9.35
8	A	1408	1393	19.10
9	A	1340	1325	7.06
10	A	1267	1253	1.48
11	A	1251	1237	2.30
12	A	1118	1106	0.76
13	A	1056	1044	11.91
14	A	888	879	14.22
15	A	636	629	43.39
16	A	540	534	4.61
17	A	386	381	2.45
18	A	165	163	1.65
19	A	3008	2975	4.51
20	A	1392	1377	10.54
21	A	1011	1000	0.00
22	A	937	927	43.25
23	A	788	779	0.40
24	A	584	577	49.83
25	A	449	444	0.77
26	A	208	206	0.16
27	A	164	162	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.297	-0.457	0.000
H2	-2.737	-0.956	0.879
H3	-2.737	-0.956	-0.879
H4	-2.624	0.593	0.000
C5	-0.831	-0.567	0.000
H6	-0.396	-1.572	0.000
C7	0.000	0.480	0.000
H8	-0.427	1.491	0.000
C9	1.398	0.387	0.000
C10	2.605	0.342	0.000
H11	3.676	0.293	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1023	1.1023	1.0990	1.4701	2.2045	2.4809	2.7002	3.7900	4.9673	6.0200
H2	1.1023		1.7581	1.7841	2.1342	2.5755	3.2132	3.4777	4.4350	5.5675	6.5920
H3	1.1023	1.7581		1.7841	2.1342	2.5755	3.2132	3.4777	4.4350	5.5675	6.5920
H4	1.0990	1.7841	1.7841		2.1349	3.1065	2.6262	2.3731	4.0267	5.2352	6.3067
C5	1.4701	2.1342	2.1342	2.1349		1.0954	1.3369	2.0976	2.4245	3.5549	4.5885
H6	2.2045	2.5755	2.5755	3.1065	1.0954		2.0901	3.0637	2.6561	3.5598	4.4787
C7	2.4809	3.2132	3.2132	2.6262	1.3369	2.0901		1.0979	1.4007	2.6090	3.6805
H8	2.7002	3.4777	3.4777	2.3731	2.0976	3.0637	1.0979		2.1332	3.2433	4.2746
C9	3.7900	4.4350	4.4350	4.0267	2.4245	2.6561	1.4007	2.1332		1.2086	2.2801
C10	4.9673	5.5675	5.5675	5.2352	3.5549	3.5598	2.6090	3.2433	1.2086		1.0715
H11	6.0200	6.5920	6.5920	6.3067	4.5885	4.4787	3.6805	4.2746	2.2801	1.0715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.726	C1	C5	C7	124.145
H2	C1	H3	105.782	H2	C1	H4	108.288
H2	C1	C5	111.328	H3	C1	H4	108.288
H3	C1	C5	111.328	H4	C1	C5	111.589
C5	C7	H8	118.640	C5	C7	C9	124.636
H6	C5	C7	118.129	C7	C9	C10	178.313
H8	C7	C9	116.724	C9	C10	H11	179.512

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

using model chemistry: LSDA/cc-pVTZ

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	-0.314
2	H	0.123
3	H	0.123
4	H	0.108
5	C	-0.114
6	H	0.128
7	C	-0.125
8	H	0.124
9	C	0.082
10	C	-0.265
11	H	0.130

	x	y	z	Total
	-1.129	-0.342	0.000	1.180
CHELPG
AIM
ESP

	x	y	z
x	15.335	1.727	0.000
y	1.727	7.437	0.000
z	0.000	0.000	5.336

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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