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	hartrees
Energy at 0K	-194.704473
Energy at 298.15K	-194.711654
HF Energy	-193.981185
Nuclear repulsion energy	153.568708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3333	57.44
2	A'	3165	3008	27.62
3	A'	3090	2936	27.81
4	A'	3071	2918	30.73
5	A'	3070	2917	3.26
6	A'	2138	2032	0.96
7	A'	1528	1452	5.87
8	A'	1512	1437	0.79
9	A'	1498	1423	1.51
10	A'	1429	1358	2.31
11	A'	1402	1332	1.48
12	A'	1309	1244	5.60
13	A'	1132	1076	1.40
14	A'	1083	1030	0.21
15	A'	984	935	1.70
16	A'	894	850	3.23
17	A'	644	612	42.52
18	A'	494	470	3.45
19	A'	338	321	1.01
20	A'	149	142	0.36
21	A"	3162	3005	51.30
22	A"	3139	2983	3.65
23	A"	3114	2959	3.06
24	A"	1520	1444	7.77
25	A"	1341	1274	0.02
26	A"	1277	1213	0.07
27	A"	1136	1080	0.00
28	A"	885	841	0.89
29	A"	754	717	0.81
30	A"	643	611	43.30
31	A"	323	307	4.58
32	A"	240	228	0.14
33	A"	96	92	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.645	0.199	0.000
C2	1.447	0.423	0.000
C3	0.000	0.645	0.000
C4	-0.797	-0.668	0.000
C5	-2.305	-0.419	0.000
H6	3.693	0.012	0.000
H7	-0.276	1.238	0.880
H8	-0.276	1.238	-0.880
H9	-0.509	-1.253	0.880
H10	-0.509	-1.253	-0.880
H11	-2.860	-1.361	0.000
H12	-2.604	0.150	0.886
H13	-2.604	0.150	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2188	2.6828	3.5502	4.9886	1.0642	3.2232	3.2232	3.5827	3.5827	5.7224	5.3241	5.3241
C2	1.2188		1.4644	2.4957	3.8454	2.2830	2.0999	2.0999	2.7225	2.7225	4.6623	4.1563	4.1563
C3	2.6828	1.4644		1.5366	2.5387	3.7470	1.0969	1.0969	2.1538	2.1538	3.4938	2.7950	2.7950
C4	3.5502	2.4957	1.5366		1.5279	4.5416	2.1640	2.1640	1.0951	1.0951	2.1762	2.1725	2.1725
C5	4.9886	3.8454	2.5387	1.5279		6.0133	2.7640	2.7640	2.1664	2.1664	1.0935	1.0948	1.0948
H6	1.0642	2.2830	3.7470	4.5416	6.0133		4.2463	4.2463	4.4762	4.4762	6.6957	6.3609	6.3609
H7	3.2232	2.0999	1.0969	2.1640	2.7640	4.2463		1.7609	2.5029	3.0598	3.7700	2.5703	3.1187
H8	3.2232	2.0999	1.0969	2.1640	2.7640	4.2463	1.7609		3.0598	2.5029	3.7700	3.1187	2.5703
H9	3.5827	2.7225	2.1538	1.0951	2.1664	4.4762	2.5029	3.0598		1.7593	2.5124	2.5218	3.0783
H10	3.5827	2.7225	2.1538	1.0951	2.1664	4.4762	3.0598	2.5029	1.7593		2.5124	3.0783	2.5218
H11	5.7224	4.6623	3.4938	2.1762	1.0935	6.6957	3.7700	3.7700	2.5124	2.5124		1.7703	1.7703
H12	5.3241	4.1563	2.7950	2.1725	1.0948	6.3609	2.5703	3.1187	2.5218	3.0783	1.7703		1.7715
H13	5.3241	4.1563	2.7950	2.1725	1.0948	6.3609	3.1187	2.5703	3.0783	2.5218	1.7703	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.165	C2	C1	H6	179.529
C2	C3	C4	112.512	C2	C3	H7	109.310
C2	C3	H8	109.310	C3	C4	C5	111.876
C3	C4	H9	108.688	C3	C4	H10	108.688
C4	C3	H7	109.381	C4	C3	H8	109.381
C4	C5	H11	111.154	C4	C5	H12	110.779
C4	C5	H13	110.779	C5	C4	H9	110.277
C5	C4	H10	110.277	H7	C3	H8	106.781
H9	C4	H10	106.886	H11	C5	H12	107.996
H11	C5	H13	107.996	H12	C5	H13	108.011

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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