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	hartrees
Energy at 0K	-195.163318
Energy at 298.15K	-195.170646
HF Energy	-195.163318
Nuclear repulsion energy	153.248213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3370	57.25
2	A'	3139	3006	36.15
3	A'	3063	2933	29.83
4	A'	3048	2919	32.27
5	A'	3032	2903	15.64
6	A'	2237	2142	4.51
7	A'	1550	1484	9.71
8	A'	1538	1473	1.91
9	A'	1521	1457	1.62
10	A'	1457	1396	6.01
11	A'	1406	1346	1.77
12	A'	1346	1289	2.26
13	A'	1138	1090	5.96
14	A'	1079	1034	0.18
15	A'	995	953	2.30
16	A'	897	859	4.11
17	A'	692	663	61.47
18	A'	518	496	8.12
19	A'	354	339	0.82
20	A'	165	158	0.41
21	A"	3134	3002	65.95
22	A"	3105	2974	4.41
23	A"	3068	2938	6.91
24	A"	1542	1477	10.38
25	A"	1347	1290	0.05
26	A"	1290	1236	0.06
27	A"	1159	1110	0.56
28	A"	906	868	0.69
29	A"	770	737	4.74
30	A"	681	652	65.59
31	A"	369	353	6.91
32	A"	236	226	0.01
33	A"	99	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.650	0.266	0.000
C2	1.449	0.442	0.000
C3	0.000	0.634	0.000
C4	-0.795	-0.691	0.000
C5	-2.307	-0.456	0.000
H6	3.704	0.113	0.000
H7	-0.293	1.228	0.878
H8	-0.293	1.228	-0.878
H9	-0.503	-1.279	0.879
H10	-0.503	-1.279	-0.879
H11	-2.853	-1.405	0.000
H12	-2.621	0.110	0.886
H13	-2.621	0.110	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2141	2.6753	3.5747	5.0088	1.0647	3.2180	3.2180	3.6199	3.6199	5.7507	5.3471	5.3471
C2	1.2141		1.4613	2.5130	3.8613	2.2787	2.1027	2.1027	2.7473	2.7473	4.6815	4.1783	4.1783
C3	2.6753	1.4613		1.5444	2.5511	3.7400	1.1001	1.1001	2.1647	2.1647	3.5066	2.8159	2.8159
C4	3.5747	2.5130	1.5444		1.5304	4.5694	2.1689	2.1689	1.0975	1.0975	2.1788	2.1821	2.1821
C5	5.0088	3.8613	2.5511	1.5304		6.0372	2.7682	2.7682	2.1687	2.1687	1.0954	1.0970	1.0970
H6	1.0647	2.2787	3.7400	4.5694	6.0372		4.2407	4.2407	4.5180	4.5180	6.7299	6.3864	6.3864
H7	3.2180	2.1027	1.1001	2.1689	2.7682	4.2407		1.7568	2.5160	3.0692	3.7763	2.5830	3.1280
H8	3.2180	2.1027	1.1001	2.1689	2.7682	4.2407	1.7568		3.0692	2.5160	3.7763	3.1280	2.5830
H9	3.6199	2.7473	2.1647	1.0975	2.1687	4.5180	2.5160	3.0692		1.7587	2.5116	2.5325	3.0870
H10	3.6199	2.7473	2.1647	1.0975	2.1687	4.5180	3.0692	2.5160	1.7587		2.5116	3.0870	2.5325
H11	5.7507	4.6815	3.5066	2.1788	1.0954	6.7299	3.7763	3.7763	2.5116	2.5116		1.7704	1.7704
H12	5.3471	4.1783	2.8159	2.1821	1.0970	6.3864	2.5830	3.1280	2.5325	3.0870	1.7704		1.7718
H13	5.3471	4.1783	2.8159	2.1821	1.0970	6.3864	3.1280	2.5830	3.0870	2.5325	1.7704	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.171	C2	C1	H6	179.864
C2	C3	C4	113.430	C2	C3	H7	109.543
C2	C3	H8	109.543	C3	C4	C5	112.134
C3	C4	H9	108.874	C3	C4	H10	108.874
C4	C3	H7	109.044	C4	C3	H8	109.044
C4	C5	H11	111.066	C4	C5	H12	111.236
C4	C5	H13	111.236	C5	C4	H9	110.142
C5	C4	H10	110.142	H7	C3	H8	105.963
H9	C4	H10	106.502	H11	C5	H12	107.707
H11	C5	H13	107.707	H12	C5	H13	107.717

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

using model chemistry: B3PW91/6-31G

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	-0.498
2	C	0.170
3	C	-0.363
4	C	-0.297
5	C	-0.477
6	H	0.262
7	H	0.191
8	H	0.191
9	H	0.171
10	H	0.171
11	H	0.164
12	H	0.159
13	H	0.159

	x	y	z	Total
	-0.810	-0.064	0.000	0.813
CHELPG
AIM
ESP

	x	y	z
x	10.488	-0.091	0.000
y	-0.091	5.580	0.000
z	0.000	0.000	5.300

<r²>	167.065
(<r²>)^1/2	12.925

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

using model chemistry: B3PW91/6-31G

States and conformations

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