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	hartrees
Energy at 0K	-195.216302
Energy at 298.15K	-195.223506
HF Energy	-195.216302
Nuclear repulsion energy	153.655635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3353	62.82
2	A'	3136	3006	30.27
3	A'	3065	2938	27.60
4	A'	3049	2922	26.18
5	A'	3034	2907	13.86
6	A'	2244	2150	5.09
7	A'	1515	1452	5.22
8	A'	1501	1439	0.82
9	A'	1479	1417	1.42
10	A'	1422	1363	2.13
11	A'	1391	1333	1.90
12	A'	1304	1250	6.85
13	A'	1117	1071	2.90
14	A'	1065	1021	0.33
15	A'	986	945	1.28
16	A'	886	849	3.62
17	A'	632	605	49.04
18	A'	510	488	3.95
19	A'	347	332	0.47
20	A'	160	154	0.20
21	A"	3130	3000	55.22
22	A"	3105	2976	3.41
23	A"	3069	2942	6.28
24	A"	1508	1445	7.57
25	A"	1327	1272	0.02
26	A"	1261	1209	0.07
27	A"	1124	1077	0.24
28	A"	875	839	0.77
29	A"	746	715	2.90
30	A"	618	592	51.37
31	A"	361	346	3.66
32	A"	243	233	0.01
33	A"	100	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.642	0.263	0.000
C2	1.446	0.438	0.000
C3	0.000	0.631	0.000
C4	-0.794	-0.686	0.000
C5	-2.301	-0.453	0.000
H6	3.697	0.111	0.000
H7	-0.284	1.230	0.877
H8	-0.284	1.230	-0.877
H9	-0.502	-1.275	0.877
H10	-0.502	-1.275	-0.877
H11	-2.846	-1.402	0.000
H12	-2.618	0.111	0.884
H13	-2.618	0.111	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2087	2.6673	3.5639	4.9941	1.0660	3.2036	3.2036	3.6077	3.6077	5.7349	5.3353	5.3353
C2	1.2087		1.4586	2.5053	3.8510	2.2747	2.0947	2.0947	2.7376	2.7376	4.6695	4.1712	4.1712
C3	2.6673	1.4586		1.5378	2.5437	3.7332	1.0988	1.0988	2.1574	2.1574	3.4980	2.8115	2.8115
C4	3.5639	2.5053	1.5378		1.5249	4.5607	2.1672	2.1672	1.0960	1.0960	2.1739	2.1780	2.1780
C5	4.9941	3.8510	2.5437	1.5249		6.0241	2.7692	2.7692	2.1633	2.1633	1.0942	1.0958	1.0958
H6	1.0660	2.2747	3.7332	4.5607	6.0241		4.2268	4.2268	4.5077	4.5077	6.7158	6.3761	6.3761
H7	3.2036	2.0947	1.0988	2.1672	2.7692	4.2268		1.7540	2.5137	3.0651	3.7761	2.5878	3.1302
H8	3.2036	2.0947	1.0988	2.1672	2.7692	4.2268	1.7540		3.0651	2.5137	3.7761	3.1302	2.5878
H9	3.6077	2.7376	2.1574	1.0960	2.1633	4.5077	2.5137	3.0651		1.7541	2.5063	2.5293	3.0821
H10	3.6077	2.7376	2.1574	1.0960	2.1633	4.5077	3.0651	2.5137	1.7541		2.5063	3.0821	2.5293
H11	5.7349	4.6695	3.4980	2.1739	1.0942	6.7158	3.7761	3.7761	2.5063	2.5063		1.7673	1.7673
H12	5.3353	4.1712	2.8115	2.1780	1.0958	6.3761	2.5878	3.1302	2.5293	3.0821	1.7673		1.7682
H13	5.3353	4.1712	2.8115	2.1780	1.0958	6.3761	3.1302	2.5878	3.0821	2.5293	1.7673	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.321	C2	C1	H6	179.859
C2	C3	C4	113.436	C2	C3	H7	109.175
C2	C3	H8	109.175	C3	C4	C5	112.306
C3	C4	H9	108.837	C3	C4	H10	108.837
C4	C3	H7	109.438	C4	C3	H8	109.438
C4	C5	H11	111.135	C4	C5	H12	111.366
C4	C5	H13	111.366	C5	C4	H9	110.183
C5	C4	H10	110.183	H7	C3	H8	105.903
H9	C4	H10	106.300	H11	C5	H12	107.607
H11	C5	H13	107.607	H12	C5	H13	107.567

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	-0.483
2	C	0.284
3	C	-0.345
4	C	-0.239
5	C	-0.390
6	H	0.188
7	H	0.156
8	H	0.156
9	H	0.140
10	H	0.140
11	H	0.133
12	H	0.130
13	H	0.130

	x	y	z	Total
	-0.800	-0.071	0.000	0.803
CHELPG
AIM
ESP

	x	y	z
x	10.802	-0.045	0.000
y	-0.045	5.813	0.000
z	0.000	0.000	5.491

<r²>	166.177
(<r²>)^1/2	12.891

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)