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	hartrees
Energy at 0K	-194.052427
Energy at 298.15K	-194.056890
HF Energy	-194.052427
Nuclear repulsion energy	138.753283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3326	80.27
2	A'	3183	3045	15.44
3	A'	3171	3033	5.30
4	A'	3132	2996	13.43
5	A'	3048	2916	23.91
6	A'	2237	2140	12.82
7	A'	1733	1657	7.03
8	A'	1498	1433	14.40
9	A'	1422	1360	1.69
10	A'	1339	1281	1.25
11	A'	1320	1263	2.82
12	A'	1136	1087	0.04
13	A'	1050	1004	11.22
14	A'	918	878	7.35
15	A'	707	677	42.43
16	A'	551	527	5.97
17	A'	397	380	2.77
18	A'	172	164	1.79
19	A"	3107	2972	12.51
20	A"	1482	1418	8.05
21	A"	1078	1031	0.37
22	A"	984	941	43.07
23	A"	820	785	0.06
24	A"	640	613	46.78
25	A"	455	435	3.14
26	A"	203	194	0.06
27	A"	165	158	4.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	-0.435	0.000
H2	-2.744	-0.926	0.877
H3	-2.744	-0.926	-0.877
H4	-2.636	0.606	0.000
C5	-0.832	-0.553	0.000
H6	-0.412	-1.553	0.000
C7	0.000	0.485	0.000
H8	-0.400	1.494	0.000
C9	1.416	0.359	0.000
C10	2.611	0.295	0.000
H11	3.669	0.396	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0917	1.0917	1.0896	1.4903	2.2094	2.4939	2.7201	3.8176	4.9830	6.0438
H2	1.0917		1.7537	1.7691	2.1366	2.5697	3.2083	3.4816	4.4422	5.5629	6.6064
H3	1.0917	1.7537		1.7691	2.1366	2.5697	3.2083	3.4816	4.4422	5.5629	6.6064
H4	1.0896	1.7691	1.7691		2.1449	3.1002	2.6392	2.4060	4.0602	5.2570	6.3086
C5	1.4903	2.1366	2.1366	2.1449		1.0842	1.3308	2.0919	2.4265	3.5464	4.5997
H6	2.2094	2.5697	2.5697	3.1002	1.0842		2.0791	3.0461	2.6451	3.5431	4.5216
C7	2.4939	3.2083	3.2083	2.6392	1.3308	2.0791		1.0846	1.4219	2.6183	3.6698
H8	2.7201	3.4816	3.4816	2.4060	2.0919	3.0461	1.0846		2.1412	3.2408	4.2140
C9	3.8176	4.4422	4.4422	4.0602	2.4265	2.6451	1.4219	2.1412		1.1968	2.2527
C10	4.9830	5.5629	5.5629	5.2570	3.5464	3.5431	2.6183	3.2408	1.1968		1.0621
H11	6.0438	6.6064	6.6064	6.3086	4.5997	4.5216	3.6698	4.2140	2.2527	1.0621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.353	C1	C5	C7	124.164
H2	C1	H3	106.873	H2	C1	H4	108.397
H2	C1	C5	110.737	H3	C1	H4	108.397
H3	C1	C5	110.737	H4	C1	C5	111.541
C5	C7	H8	119.670	C5	C7	C9	123.616
H6	C5	C7	118.483	C7	C9	C10	177.981
H8	C7	C9	116.714	C9	C10	H11	171.510

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

using model chemistry: wB97X-D/aug-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	-0.709
2	H	0.260
3	H	0.260
4	H	0.266
5	C	-0.575
6	H	0.267
7	C	-0.201
8	H	0.205
9	C	1.323
10	C	-1.355
11	H	0.259

	x	y	z	Total
	-1.108	-0.343	0.000	1.160
CHELPG
AIM
ESP

	x	y	z
x	14.502	1.493	0.000
y	1.493	7.914	0.000
z	0.000	0.000	6.418

<r²>	157.680
(<r²>)^1/2	12.557

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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