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	hartrees
Energy at 0K	-193.366724
Energy at 298.15K	-193.373878
HF Energy	-192.860330
Nuclear repulsion energy	151.941529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3300	38.47
2	A'	3089	2969	30.76
3	A'	3042	2924	19.27
4	A'	3021	2903	26.17
5	A'	3019	2901	3.62
6	A'	2178	2093	0.06
7	A'	1581	1520	5.20
8	A'	1569	1508	1.64
9	A'	1554	1493	1.32
10	A'	1475	1417	3.91
11	A'	1413	1358	1.04
12	A'	1354	1301	1.87
13	A'	1134	1090	4.33
14	A'	1018	979	0.00
15	A'	928	891	3.54
16	A'	870	837	3.55
17	A'	636	612	46.74
18	A'	492	472	4.27
19	A'	341	328	0.74
20	A'	151	145	0.54
21	A"	3096	2975	54.43
22	A"	3071	2951	0.13
23	A"	3049	2930	4.68
24	A"	1578	1517	7.03
25	A"	1373	1320	0.08
26	A"	1315	1264	0.07
27	A"	1172	1126	0.21
28	A"	914	879	0.68
29	A"	759	729	2.37
30	A"	635	610	48.38
31	A"	325	312	4.98
32	A"	240	230	0.02
33	A"	99	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.673	0.224	0.000
C2	1.471	0.423	0.000
C3	0.000	0.652	0.000
C4	-0.803	-0.687	0.000
C5	-2.337	-0.429	0.000
H6	3.726	0.047	0.000
H7	-0.281	1.241	0.889
H8	-0.281	1.241	-0.889
H9	-0.520	-1.271	0.888
H10	-0.520	-1.271	-0.888
H11	-2.890	-1.379	0.000
H12	-2.630	0.144	0.892
H13	-2.630	0.144	-0.892

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2184	2.7072	3.5941	5.0522	1.0681	3.2479	3.2479	3.6356	3.6356	5.7896	5.3786	5.3786
C2	1.2184		1.4888	2.5311	3.9020	2.2866	2.1277	2.1277	2.7607	2.7607	4.7189	4.2066	4.2066
C3	2.7072	1.4888		1.5621	2.5748	3.7753	1.1023	1.1023	2.1812	2.1812	3.5326	2.8237	2.8237
C4	3.5941	2.5311	1.5621		1.5549	4.5890	2.1865	2.1865	1.0997	1.0997	2.1983	2.1965	2.1965
C5	5.0522	3.9020	2.5748	1.5549		6.0818	2.7938	2.7938	2.1906	2.1906	1.0994	1.1004	1.1004
H6	1.0681	2.2866	3.7753	4.5890	6.0818		4.2747	4.2747	4.5337	4.5337	6.7685	6.4198	6.4198
H7	3.2479	2.1277	1.1023	2.1865	2.7938	4.2747		1.7777	2.5232	3.0859	3.8029	2.5930	3.1458
H8	3.2479	2.1277	1.1023	2.1865	2.7938	4.2747	1.7777		3.0859	2.5232	3.8029	3.1458	2.5930
H9	3.6356	2.7607	2.1812	1.0997	2.1906	4.5337	2.5232	3.0859		1.7756	2.5336	2.5410	3.1026
H10	3.6356	2.7607	2.1812	1.0997	2.1906	4.5337	3.0859	2.5232	1.7756		2.5336	3.1026	2.5410
H11	5.7896	4.7189	3.5326	2.1983	1.0994	6.7685	3.8029	3.8029	2.5336	2.5336		1.7841	1.7841
H12	5.3786	4.2066	2.8237	2.1965	1.1004	6.4198	2.5930	3.1458	2.5410	3.1026	1.7841		1.7848
H13	5.3786	4.2066	2.8237	2.1965	1.1004	6.4198	3.1458	2.5930	3.1026	2.5410	1.7841	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.449	C2	C1	H6	179.855
C2	C3	C4	112.099	C2	C3	H7	109.500
C2	C3	H8	109.500	C3	C4	C5	111.389
C3	C4	H9	108.812	C3	C4	H10	108.812
C4	C3	H7	109.077	C4	C3	H8	109.077
C4	C5	H11	110.659	C4	C5	H12	110.462
C4	C5	H13	110.462	C5	C4	H9	110.038
C5	C4	H10	110.038	H7	C3	H8	107.476
H9	C4	H10	107.662	H11	C5	H12	108.397
H11	C5	H13	108.397	H12	C5	H13	108.387

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

using model chemistry: QCISD/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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All results from a given calculation for C5H8 (1-pentyne)

using model chemistry: QCISD/3-21G*

States and conformations

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