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	hartrees
Energy at 0K	-194.222477
Energy at 298.15K	-194.229844
HF Energy	-194.222477
Nuclear repulsion energy	153.119391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3376	57.66
2	A'	3116	3007	30.79
3	A'	3068	2960	19.75
4	A'	3047	2940	22.41
5	A'	3036	2929	9.40
6	A'	2244	2165	2.22
7	A'	1571	1515	7.03
8	A'	1555	1501	2.31
9	A'	1536	1482	1.80
10	A'	1463	1412	5.15
11	A'	1397	1348	1.56
12	A'	1348	1301	2.36
13	A'	1130	1091	7.23
14	A'	1027	991	0.25
15	A'	952	919	2.22
16	A'	883	852	3.28
17	A'	728	703	47.44
18	A'	520	501	9.21
19	A'	352	340	0.89
20	A'	164	159	0.60
21	A"	3122	3013	52.41
22	A"	3094	2985	0.30
23	A"	3064	2957	4.97
24	A"	1567	1512	9.10
25	A"	1368	1320	0.13
26	A"	1309	1263	0.08
27	A"	1165	1124	0.71
28	A"	907	875	0.64
29	A"	764	737	4.81
30	A"	723	697	50.13
31	A"	368	355	8.70
32	A"	241	232	0.02
33	A"	101	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.644	0.255	0.000
C2	1.452	0.441	0.000
C3	0.000	0.646	0.000
C4	-0.789	-0.694	0.000
C5	-2.312	-0.453	0.000
H6	3.692	0.090	0.000
H7	-0.288	1.232	0.884
H8	-0.288	1.232	-0.884
H9	-0.498	-1.273	0.884
H10	-0.498	-1.273	-0.884
H11	-2.855	-1.405	0.000
H12	-2.615	0.113	0.888
H13	-2.615	0.113	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2065	2.6724	3.5609	5.0060	1.0614	3.2142	3.2142	3.6035	3.6035	5.7434	5.3352	5.3352
C2	1.2065		1.4660	2.5115	3.8687	2.2679	2.1055	2.1055	2.7426	2.7426	4.6855	4.1757	4.1757
C3	2.6724	1.4660		1.5552	2.5604	3.7337	1.0990	1.0990	2.1710	2.1710	3.5153	2.8130	2.8130
C4	3.5609	2.5115	1.5552		1.5424	4.5487	2.1775	2.1775	1.0956	1.0956	2.1850	2.1858	2.1858
C5	5.0060	3.8687	2.5604	1.5424		6.0287	2.7783	2.7783	2.1779	2.1779	1.0952	1.0964	1.0964
H6	1.0614	2.2679	3.7337	4.5487	6.0287		4.2340	4.2340	4.4941	4.4941	6.7153	6.3696	6.3696
H7	3.2142	2.1055	1.0990	2.1775	2.7783	4.2340		1.7688	2.5135	3.0731	3.7844	2.5820	3.1319
H8	3.2142	2.1055	1.0990	2.1775	2.7783	4.2340	1.7688		3.0731	2.5135	3.7844	3.1319	2.5820
H9	3.6035	2.7426	2.1710	1.0956	2.1779	4.4941	2.5135	3.0731		1.7674	2.5203	2.5307	3.0893
H10	3.6035	2.7426	2.1710	1.0956	2.1779	4.4941	3.0731	2.5135	1.7674		2.5203	3.0893	2.5307
H11	5.7434	4.6855	3.5153	2.1850	1.0952	6.7153	3.7844	3.7844	2.5203	2.5203		1.7751	1.7751
H12	5.3352	4.1757	2.8130	2.1858	1.0964	6.3696	2.5820	3.1319	2.5307	3.0893	1.7751		1.7764
H13	5.3352	4.1757	2.8130	2.1858	1.0964	6.3696	3.1319	2.5820	3.0893	2.5307	1.7751	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.132	C2	C1	H6	179.972
C2	C3	C4	112.434	C2	C3	H7	109.510
C2	C3	H8	109.510	C3	C4	C5	111.494
C3	C4	H9	108.726	C3	C4	H10	108.726
C4	C3	H7	109.037	C4	C3	H8	109.037
C4	C5	H11	110.730	C4	C5	H12	110.718
C4	C5	H13	110.718	C5	C4	H9	110.135
C5	C4	H10	110.135	H7	C3	H8	107.170
H9	C4	H10	107.520	H11	C5	H12	108.182
H11	C5	H13	108.182	H12	C5	H13	108.211

All results from a given calculation for C₅H₈ (1-pentyne)

using model chemistry: B3LYP/3-21G

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	-0.378
2	C	0.139
3	C	-0.505
4	C	-0.362
5	C	-0.558
6	H	0.237
7	H	0.225
8	H	0.225
9	H	0.203
10	H	0.203
11	H	0.192
12	H	0.188
13	H	0.188

	x	y	z
x	10.108	-0.099	0.000
y	-0.099	5.216	0.000
z	0.000	0.000	4.939

<r²>	167.148
(<r²>)^1/2	12.929

All results from a given calculation for C5H8 (1-pentyne)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₈ (1-pentyne)