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	hartrees
Energy at 0K	-193.502934
Energy at 298.15K
HF Energy	-192.810378
Nuclear repulsion energy	138.155915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3328	64.65
2	A	3206	3039	21.12
3	A	3195	3028	3.60
4	A	3173	3008	11.66
5	A	3076	2915	22.91
6	A	2141	2029	0.12
7	A	1698	1610	0.83
8	A	1518	1439	10.48
9	A	1436	1361	1.34
10	A	1345	1275	1.05
11	A	1329	1260	2.87
12	A	1148	1088	0.08
13	A	1055	1000	9.05
14	A	923	875	5.97
15	A	634	601	48.34
16	A	536	508	1.05
17	A	382	362	1.96
18	A	161	153	1.35
19	A	3149	2985	13.83
20	A	1486	1408	7.43
21	A	1068	1013	1.01
22	A	973	922	43.37
23	A	762	723	1.59
24	A	502	475	37.44
25	A	229	217	8.32
26	A	186	176	2.40
27	A	166i	157i	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	-2.253	-0.516	0.000
H2	-2.662	-1.008	0.882
H3	-2.662	-1.008	-0.882
H4	-2.578	0.525	0.000
C5	-0.786	-0.592	0.000
H6	-0.331	-1.531	0.000
C7	0.000	0.504	0.000
H8	-0.464	1.443	0.000
C9	1.343	0.432	0.000
C10	2.552	0.378	0.000
H11	3.562	0.336	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0894	1.0894	1.0903	1.4688	2.1737	2.4730	2.6529	3.7192	4.8870	5.8765
H2	1.0894		1.7631	1.7703	2.1140	2.5462	3.1857	3.4082	4.3466	5.4661	6.4276
H3	1.0894	1.7631		1.7703	2.1140	2.5462	3.1857	3.4082	4.3466	5.4661	6.4276
H4	1.0903	1.7703	1.7703		2.1117	3.0461	2.5786	2.3055	3.9230	5.1321	6.1429
C5	1.4688	2.1140	2.1140	2.1117		1.0440	1.3486	2.0599	2.3628	3.4757	4.4455
H6	2.1737	2.5462	2.5462	3.0461	1.0440		2.0624	2.9772	2.5807	3.4580	4.3174
C7	2.4730	3.1857	3.1857	2.5786	1.3486	2.0624		1.0469	1.3454	2.5546	3.5655
H8	2.6529	3.4082	3.4082	2.3055	2.0599	2.9772	1.0469		2.0705	3.1974	4.1746
C9	3.7192	4.3466	4.3466	3.9230	2.3628	2.5807	1.3454	2.0705		1.2093	2.2202
C10	4.8870	5.4661	5.4661	5.1321	3.4757	3.4580	2.5546	3.1974	1.2093		1.0110
H11	5.8765	6.4276	6.4276	6.1429	4.4455	4.3174	3.5655	4.1746	2.2202	1.0110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.796	C1	C5	C7	122.685
H2	C1	H3	108.046	H2	C1	H4	108.618
H2	C1	C5	110.575	H3	C1	H4	108.618
H3	C1	C5	110.575	H4	C1	C5	110.338
C5	C7	H8	118.065	C5	C7	C9	122.580
H6	C5	C7	118.519	C7	C9	C10	179.467
H8	C7	C9	119.355	C9	C10	H11	179.880

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

using model chemistry: MP2/TZVP

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

using model chemistry: MP2/TZVP

States and conformations

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