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	hartrees
Energy at 0K	-193.979424
Energy at 298.15K	-193.983831
HF Energy	-193.979424
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3325	66.06
2	A'	3209	3043	18.95
3	A'	3195	3030	8.61
4	A'	3153	2990	15.24
5	A'	3064	2906	27.37
6	A'	2260	2143	3.14
7	A'	1756	1665	5.07
8	A'	1528	1449	12.26
9	A'	1451	1376	1.56
10	A'	1353	1283	1.79
11	A'	1335	1266	1.59
12	A'	1147	1088	0.46
13	A'	1062	1007	10.70
14	A'	929	881	6.21
15	A'	672	637	47.57
16	A'	552	524	2.84
17	A'	399	379	1.72
18	A'	174	165	1.08
19	A"	3128	2967	18.36
20	A"	1513	1435	8.49
21	A"	1085	1029	0.01
22	A"	997	945	38.85
23	A"	820	778	0.08
24	A"	599	568	54.66
25	A"	473	449	0.16
26	A"	198	187	0.04
27	A"	171	163	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.327	-0.441	0.000
H2	-2.757	-0.933	0.881
H3	-2.757	-0.933	-0.881
H4	-2.649	0.605	0.000
C5	-0.835	-0.557	0.000
H6	-0.414	-1.561	0.000
C7	0.000	0.488	0.000
H8	-0.403	1.500	0.000
C9	1.421	0.364	0.000
C10	2.624	0.299	0.000
H11	3.686	0.404	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0967	1.0967	1.0944	1.4963	2.2165	2.5058	2.7329	3.8337	5.0064	6.0721
H2	1.0967		1.7615	1.7756	2.1473	2.5805	3.2246	3.4980	4.4628	5.5905	6.6390
H3	1.0967	1.7615		1.7756	2.1473	2.5805	3.2246	3.4980	4.4628	5.5905	6.6390
H4	1.0944	1.7756	1.7756		2.1540	3.1119	2.6515	2.4174	4.0770	5.2820	6.3379
C5	1.4963	2.1473	2.1473	2.1540		1.0884	1.3381	2.1019	2.4372	3.5639	4.6222
H6	2.2165	2.5805	2.5805	3.1119	1.0884		2.0905	3.0608	2.6598	3.5627	4.5468
C7	2.5058	3.2246	3.2246	2.6515	1.3381	2.0905		1.0891	1.4264	2.6310	3.6867
H8	2.7329	3.4980	3.4980	2.4174	2.1019	3.0608	1.0891		2.1489	3.2568	4.2333
C9	3.8337	4.4628	4.4628	4.0770	2.4372	2.6598	1.4264	2.1489		1.2049	2.2652
C10	5.0064	5.5905	5.5905	5.2820	3.5639	3.5627	2.6310	3.2568	1.2049		1.0668
H11	6.0721	6.6390	6.6390	6.3379	4.6222	4.5468	3.6867	4.2333	2.2652	1.0668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.202	C1	C5	C7	124.180
H2	C1	H3	106.853	H2	C1	H4	108.267
H2	C1	C5	110.867	H3	C1	H4	108.267
H3	C1	C5	110.867	H4	C1	C5	111.549
C5	C7	H8	119.640	C5	C7	C9	123.644
H6	C5	C7	118.618	C7	C9	C10	178.103
H8	C7	C9	116.717	C9	C10	H11	171.265

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

using model chemistry: wB97X-D/6-31G*

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	-0.546
2	H	0.184
3	H	0.184
4	H	0.179
5	C	-0.098
6	H	0.177
7	C	-0.248
8	H	0.184
9	C	0.284
10	C	-0.541
11	H	0.240

	x	y	z	Total
	-0.934	-0.325	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	13.023	1.506	0.000
y	1.506	6.077	0.000
z	0.000	0.000	3.709

<r²>	158.314
(<r²>)^1/2	12.582

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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