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	hartrees
Energy at 0K	-193.996346
Energy at 298.15K	-194.000607
HF Energy	-193.996346
Nuclear repulsion energy	138.066843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3379	70.63
2	A'	3099	3055	23.54
3	A'	3070	3027	9.45
4	A'	3053	3010	16.24
5	A'	2962	2921	32.89
6	A'	2143	2113	8.38
7	A'	1648	1625	5.49
8	A'	1459	1439	13.08
9	A'	1383	1364	0.79
10	A'	1303	1285	1.27
11	A'	1289	1271	4.07
12	A'	1108	1092	0.09
13	A'	1034	1019	11.97
14	A'	897	884	8.99
15	A'	628	619	44.15
16	A'	532	525	1.68
17	A'	384	379	1.98
18	A'	164	162	1.36
19	A"	3005	2963	19.09
20	A"	1447	1427	6.30
21	A"	1037	1023	0.16
22	A"	956	943	36.72
23	A"	789	778	0.43
24	A"	569	561	48.17
25	A"	436	430	0.03
26	A"	193	190	0.07
27	A"	160	157	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	-0.471	0.000
H2	-2.750	-0.972	0.879
H3	-2.750	-0.972	-0.879
H4	-2.660	0.570	0.000
C5	-0.833	-0.570	0.000
H6	-0.403	-1.570	0.000
C7	0.000	0.486	0.000
H8	-0.418	1.494	0.000
C9	1.414	0.394	0.000
C10	2.625	0.352	0.000
H11	3.689	0.303	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0980	1.0980	1.0940	1.4935	2.2133	2.5131	2.7371	3.8363	5.0167	6.0622
H2	1.0980		1.7574	1.7772	2.1470	2.5773	3.2350	3.5063	4.4700	5.6056	6.6231
H3	1.0980	1.7574		1.7772	2.1470	2.5773	3.2350	3.5063	4.4700	5.6056	6.6231
H4	1.0940	1.7772	1.7772		2.1532	3.1108	2.6614	2.4248	4.0778	5.2899	6.3548
C5	1.4935	2.1470	2.1470	2.1532		1.0892	1.3455	2.1054	2.4452	3.5792	4.6058
H6	2.2133	2.5773	2.5773	3.1108	1.0892		2.0958	3.0645	2.6754	3.5863	4.5000
C7	2.5131	3.2350	3.2350	2.6614	1.3455	2.0958		1.0911	1.4169	2.6287	3.6936
H8	2.7371	3.5063	3.5063	2.4248	2.1054	3.0645	1.0911		2.1372	3.2510	4.2767
C9	3.8363	4.4700	4.4700	4.0778	2.4452	2.6754	1.4169	2.1372		1.2121	2.2770
C10	5.0167	5.6056	5.6056	5.2899	3.5792	3.5863	2.6287	3.2510	1.2121		1.0649
H11	6.0622	6.6231	6.6231	6.3548	4.6058	4.5000	3.6936	4.2767	2.2770	1.0649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.168	C1	C5	C7	124.330
H2	C1	H3	106.503	H2	C1	H4	108.316
H2	C1	C5	110.958	H3	C1	H4	108.316
H3	C1	C5	110.958	H4	C1	C5	111.600
C5	C7	H8	119.410	C5	C7	C9	124.124
H6	C5	C7	118.502	C7	C9	C10	177.497
H8	C7	C9	116.466	C9	C10	H11	169.943

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

using model chemistry: B97D3/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	-0.237
2	H	0.092
3	H	0.092
4	H	0.086
5	C	-0.082
6	H	0.102
7	C	-0.100
8	H	0.107
9	C	0.117
10	C	-0.282
11	H	0.105

	x	y	z	Total
	-1.062	-0.318	0.000	1.108
CHELPG
AIM
ESP

	x	y	z
x	15.237	1.790	0.000
y	1.790	7.412	0.000
z	0.000	0.000	5.328

<r²>	159.251
(<r²>)^1/2	12.619

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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