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	hartrees
Energy at 0K	-193.861663
Energy at 298.15K	-193.865924
HF Energy	-193.861663
Nuclear repulsion energy	137.824537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3364	78.95
2	A'	3084	3046	17.41
3	A'	3055	3018	6.10
4	A'	3045	3008	11.66
5	A'	2954	2918	23.54
6	A'	2133	2107	9.96
7	A'	1642	1622	6.21
8	A'	1435	1418	15.28
9	A'	1359	1342	1.73
10	A'	1283	1267	1.12
11	A'	1267	1252	3.86
12	A'	1101	1088	0.03
13	A'	1036	1023	12.49
14	A'	888	877	10.54
15	A'	633	625	45.92
16	A'	531	525	2.65
17	A'	381	377	2.17
18	A'	166	164	1.54
19	A"	3000	2964	11.30
20	A"	1422	1405	7.64
21	A"	1021	1008	0.18
22	A"	946	934	38.25
23	A"	786	777	0.57
24	A"	581	574	47.53
25	A"	444	439	0.89
26	A"	200	197	0.07
27	A"	163	161	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	-0.475	0.000
H2	-2.756	-0.975	0.882
H3	-2.756	-0.975	-0.882
H4	-2.659	0.571	0.000
C5	-0.835	-0.579	0.000
H6	-0.404	-1.583	0.000
C7	0.000	0.480	0.000
H8	-0.417	1.493	0.000
C9	1.415	0.379	0.000
C10	2.630	0.351	0.000
H11	3.685	0.530	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1012	1.1012	1.0982	1.4942	2.2187	2.5143	2.7416	3.8371	5.0242	6.0943
H2	1.1012		1.7639	1.7830	2.1503	2.5845	3.2387	3.5126	4.4729	5.6163	6.6728
H3	1.1012	1.7639		1.7830	2.1503	2.5845	3.2387	3.5126	4.4729	5.6163	6.6728
H4	1.0982	1.7830	1.7830		2.1557	3.1189	2.6601	2.4236	4.0780	5.2932	6.3436
C5	1.4942	2.1503	2.1503	2.1557		1.0935	1.3484	2.1130	2.4455	3.5877	4.6541
H6	2.2187	2.5845	2.5845	3.1189	1.0935		2.1026	3.0760	2.6758	3.5980	4.6027
C7	2.5143	3.2387	3.2387	2.6601	1.3484	2.1026		1.0950	1.4185	2.6333	3.6853
H8	2.7416	3.5126	3.5126	2.4236	2.1130	3.0760	1.0950		2.1435	3.2538	4.2131
C9	3.8371	4.4729	4.4729	4.0780	2.4455	2.6758	1.4185	2.1435		1.2155	2.2750
C10	5.0242	5.6163	5.6163	5.2932	3.5877	3.5980	2.6333	3.2538	1.2155		1.0700
H11	6.0943	6.6728	6.6728	6.3436	4.6541	4.6027	3.6853	4.2131	2.2750	1.0700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.205	C1	C5	C7	124.300
H2	C1	H3	106.430	H2	C1	H4	108.323
H2	C1	C5	110.981	H3	C1	H4	108.323
H3	C1	C5	110.981	H4	C1	C5	111.608
C5	C7	H8	119.358	C5	C7	C9	124.198
H6	C5	C7	118.495	C7	C9	C10	177.270
H8	C7	C9	116.444	C9	C10	H11	169.008

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.203
2	H	0.092
3	H	0.092
4	H	0.077
5	C	-0.050
6	H	0.088
7	C	-0.211
8	H	0.086
9	C	-0.192
10	C	0.013
11	H	0.208

	x	y	z	Total
	-1.104	-0.329	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	15.610	1.828	0.000
y	1.828	7.651	0.000
z	0.000	0.000	5.790

<r²>	159.830
(<r²>)^1/2	12.642

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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