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	hartrees
Energy at 0K	-190.393402
Energy at 298.15K	-190.398038
Nuclear repulsion energy	138.516003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3949	3224	173.67
2	A	3757	3067	0.53
3	A	3714	3032	2.93
4	A	3698	3019	43.08
5	A	3560	2907	1.07
6	A	2673	2183	20.07
7	A	2057	1680	4.00
8	A	1821	1487	4.06
9	A	1724	1408	9.85
10	A	1539	1257	2.90
11	A	1522	1243	4.54
12	A	1314	1073	1.80
13	A	1176	960	3.09
14	A	1056	862	2.48
15	A	945	771	14.33
16	A	629	513	1.16
17	A	441	360	0.80
18	A	195	159	0.49
19	A	3726	3043	0.21
20	A	1814	1481	2.82
21	A	1276	1042	0.01
22	A	1201	981	15.08
23	A	962	786	0.46
24	A	925	755	14.94
25	A	533	435	0.08
26	A	196	160	0.85
27	A	176	144	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.346	-0.402	0.000
H2	-2.767	-0.886	0.878
H3	-2.767	-0.886	-0.878
H4	-2.649	0.640	0.000
C5	-0.832	-0.528	0.000
H6	-0.443	-1.541	0.000
C7	0.000	0.494	0.000
H8	-0.378	1.511	0.000
C9	1.449	0.355	0.000
C10	2.617	0.249	0.000
H11	3.676	0.151	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0881	1.0881	1.0852	1.5190	2.2177	2.5109	2.7443	3.8694	5.0047	6.0468
H2	1.0881		1.7565	1.7652	2.1552	2.5692	3.2148	3.4970	4.4821	5.5718	6.5849
H3	1.0881	1.7565		1.7652	2.1552	2.5692	3.2148	3.4970	4.4821	5.5718	6.5849
H4	1.0852	1.7652	1.7652		2.1604	3.1024	2.6532	2.4326	4.1081	5.2803	6.3439
C5	1.5190	2.1552	2.1552	2.1604		1.0852	1.3181	2.0892	2.4459	3.5349	4.5587
H6	2.2177	2.5692	2.5692	3.1024	1.0852		2.0832	3.0531	2.6788	3.5449	4.4531
C7	2.5109	3.2148	3.2148	2.6532	1.3181	2.0832		1.0848	1.4557	2.6281	3.6919
H8	2.7443	3.4970	3.4970	2.4326	2.0892	3.0531	1.0848		2.1619	3.2496	4.2758
C9	3.8694	4.4821	4.4821	4.1081	2.4459	2.6788	1.4557	2.1619		1.1724	2.2362
C10	5.0047	5.5718	5.5718	5.2803	3.5349	3.5449	2.6281	3.2496	1.1724		1.0638
H11	6.0468	6.5849	6.5849	6.3439	4.5587	4.4531	3.6919	4.2758	2.2362	1.0638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.766	C1	C5	C7	124.363
H2	C1	H3	107.633	H2	C1	H4	108.627
H2	C1	C5	110.424	H3	C1	H4	108.627
H3	C1	C5	110.424	H4	C1	C5	111.013
C5	C7	H8	120.483	C5	C7	C9	123.645
H6	C5	C7	119.870	C7	C9	C10	179.707
H8	C7	C9	115.872	C9	C10	H11	179.928

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

using model chemistry: HF/STO-3G

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	-0.185
2	H	0.071
3	H	0.071
4	H	0.068
5	C	-0.029
6	H	0.069
7	C	-0.071
8	H	0.074
9	C	-0.041
10	C	-0.128
11	H	0.103

	x	y	z	Total
	-0.720	-0.263	0.000	0.767
CHELPG
AIM
ESP

	x	y	z
x	7.632	1.042	0.000
y	1.042	3.339	0.000
z	0.000	0.000	1.388

<r²>	157.526
(<r²>)^1/2	12.551

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

using model chemistry: HF/STO-3G

States and conformations

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