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	hartrees
Energy at 0K	-194.050749
Energy at 298.15K	-194.055216
HF Energy	-194.050749
Nuclear repulsion energy	138.746013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3328	80.23
2	A'	3185	3045	15.90
3	A'	3172	3032	5.63
4	A'	3133	2995	13.79
5	A'	3049	2914	23.97
6	A'	2240	2141	9.18
7	A'	1735	1658	7.22
8	A'	1498	1432	14.00
9	A'	1423	1361	1.59
10	A'	1341	1282	1.16
11	A'	1322	1263	2.61
12	A'	1137	1087	0.05
13	A'	1051	1004	11.19
14	A'	918	878	7.25
15	A'	708	676	42.39
16	A'	552	528	5.31
17	A'	397	380	2.60
18	A'	172	165	1.64
19	A"	3108	2971	14.06
20	A"	1483	1418	7.97
21	A"	1078	1030	0.24
22	A"	987	943	42.92
23	A"	821	785	0.06
24	A"	639	611	48.35
25	A"	455	435	2.11
26	A"	205	196	0.09
27	A"	165	158	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	-0.435	0.000
H2	-2.745	-0.926	0.877
H3	-2.745	-0.926	-0.877
H4	-2.637	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	1.493	0.000
C9	1.416	0.360	0.000
C10	2.611	0.296	0.000
H11	3.669	0.393	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0918	1.0918	1.0896	1.4906	2.2095	2.4940	2.7200	3.8179	4.9832	6.0437
H2	1.0918		1.7537	1.7691	2.1371	2.5701	3.2086	3.4816	4.4428	5.5634	6.6064
H3	1.0918	1.7537		1.7691	2.1371	2.5701	3.2086	3.4816	4.4428	5.5634	6.6064
H4	1.0896	1.7691	1.7691		2.1452	3.1004	2.6394	2.4060	4.0605	5.2573	6.3090
C5	1.4906	2.1371	2.1371	2.1452		1.0842	1.3306	2.0918	2.4266	3.5464	4.5992
H6	2.2095	2.5701	2.5701	3.1004	1.0842		2.0790	3.0461	2.6455	3.5432	4.5207
C7	2.4940	3.2086	3.2086	2.6394	1.3306	2.0790		1.0847	1.4220	2.6183	3.6700
H8	2.7200	3.4816	3.4816	2.4060	2.0918	3.0461	1.0847		2.1412	3.2410	4.2150
C9	3.8179	4.4428	4.4428	4.0605	2.4266	2.6455	1.4220	2.1412		1.1968	2.2527
C10	4.9832	5.5634	5.5634	5.2573	3.5464	3.5432	2.6183	3.2410	1.1968		1.0619
H11	6.0437	6.6064	6.6064	6.3090	4.5992	4.5207	3.6700	4.2150	2.2527	1.0619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.345	C1	C5	C7	124.163
H2	C1	H3	106.856	H2	C1	H4	108.386
H2	C1	C5	110.752	H3	C1	H4	108.386
H3	C1	C5	110.752	H4	C1	C5	111.546
C5	C7	H8	119.661	C5	C7	C9	123.630
H6	C5	C7	118.492	C7	C9	C10	178.008
H8	C7	C9	116.709	C9	C10	H11	171.642

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

using model chemistry: wB97X-D/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	-0.223
2	H	0.091
3	H	0.091
4	H	0.087
5	C	-0.111
6	H	0.128
7	C	-0.079
8	H	0.133
9	C	0.061
10	C	-0.289
11	H	0.110

	x	y	z	Total
	-1.083	-0.330	0.000	1.132
CHELPG
AIM
ESP

	x	y	z
x	14.056	1.513	0.000
y	1.513	7.177	0.000
z	0.000	0.000	5.240

<r²>	157.605
(<r²>)^1/2	12.554

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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