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	hartrees
Energy at 0K	-192.895549
Energy at 298.15K	-192.900141
HF Energy	-192.895549
Nuclear repulsion energy	138.065242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3342	71.47
2	A'	3166	2999	17.12
3	A'	3156	2989	2.32
4	A'	3145	2979	0.65
5	A'	3041	2881	9.59
6	A'	2270	2150	1.64
7	A'	1732	1640	4.76
8	A'	1552	1470	15.68
9	A'	1468	1391	4.89
10	A'	1378	1306	1.58
11	A'	1359	1287	0.09
12	A'	1157	1096	3.58
13	A'	1044	989	9.35
14	A'	939	890	5.39
15	A'	771	730	44.05
16	A'	563	533	5.85
17	A'	404	383	2.53
18	A'	173	164	2.11
19	A"	3089	2925	7.65
20	A"	1552	1470	11.53
21	A"	1112	1054	0.64
22	A"	1017	964	55.90
23	A"	856	811	0.00
24	A"	795	753	54.00
25	A"	479	454	1.09
26	A"	198	187	0.53
27	A"	168	159	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.335	-0.420	0.000
H2	-2.763	-0.907	0.884
H3	-2.763	-0.907	-0.884
H4	-2.640	0.631	0.000
C5	-0.834	-0.546	0.000
H6	-0.424	-1.553	0.000
C7	0.000	0.499	0.000
H8	-0.396	1.512	0.000
C9	1.425	0.369	0.000
C10	2.628	0.271	0.000
H11	3.686	0.183	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0962	1.0962	1.0940	1.5066	2.2222	2.5096	2.7376	3.8421	5.0109	6.0512
H2	1.0962		1.7675	1.7780	2.1526	2.5831	3.2241	3.4984	4.4667	5.5887	6.6001
H3	1.0962	1.7675		1.7780	2.1526	2.5831	3.2241	3.4984	4.4667	5.5887	6.6001
H4	1.0940	1.7780	1.7780		2.1559	3.1114	2.6433	2.4111	4.0733	5.2801	6.3417
C5	1.5066	2.1526	2.1526	2.1559		1.0869	1.3376	2.1048	2.4375	3.5570	4.5783
H6	2.2222	2.5831	2.5831	3.1114	1.0869		2.0955	3.0652	2.6670	3.5551	4.4611
C7	2.5096	3.2241	3.2241	2.6433	1.3376	2.0955		1.0874	1.4308	2.6377	3.6994
H8	2.7376	3.4984	3.4984	2.4111	2.1048	3.0652	1.0874		2.1495	3.2683	4.2926
C9	3.8421	4.4667	4.4667	4.0733	2.4375	2.6670	1.4308	2.1495		1.2069	2.2686
C10	5.0109	5.5887	5.5887	5.2801	3.5570	3.5551	2.6377	3.2683	1.2069		1.0617
H11	6.0512	6.6001	6.6001	6.3417	4.5783	4.4611	3.6994	4.2926	2.2686	1.0617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.000	C1	C5	C7	123.749
H2	C1	H3	107.452	H2	C1	H4	108.544
H2	C1	C5	110.597	H3	C1	H4	108.544
H3	C1	C5	110.597	H4	C1	C5	110.999
C5	C7	H8	120.088	C5	C7	C9	123.367
H6	C5	C7	119.251	C7	C9	C10	179.470
H8	C7	C9	116.545	C9	C10	H11	179.907

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

using model chemistry: M06-2X/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	-0.615
2	H	0.220
3	H	0.220
4	H	0.209
5	C	-0.164
6	H	0.217
7	C	-0.235
8	H	0.230
9	C	0.014
10	C	-0.364
11	H	0.268

	x	y	z	Total
	-0.922	-0.330	0.000	0.979
CHELPG
AIM
ESP

	x	y	z
x	12.165	1.365	0.000
y	1.365	5.455	0.000
z	0.000	0.000	3.020

<r²>	158.675
(<r²>)^1/2	12.597

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

using model chemistry: M06-2X/3-21G*

States and conformations

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