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	hartrees
Energy at 0K	-195.205340
Energy at 298.15K	-195.212524
HF Energy	-195.205340
Nuclear repulsion energy	153.616336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3350	55.93
2	A'	3136	3000	32.28
3	A'	3068	2935	28.35
4	A'	3053	2921	26.92
5	A'	3036	2904	14.34
6	A'	2245	2147	4.85
7	A'	1532	1466	5.69
8	A'	1518	1452	0.84
9	A'	1498	1433	1.31
10	A'	1437	1375	2.38
11	A'	1403	1342	1.94
12	A'	1317	1260	7.06
13	A'	1124	1075	3.11
14	A'	1069	1023	0.30
15	A'	988	945	1.39
16	A'	890	852	3.53
17	A'	619	592	50.73
18	A'	510	488	3.29
19	A'	347	332	0.41
20	A'	160	153	0.18
21	A"	3131	2995	58.71
22	A"	3105	2971	3.42
23	A"	3069	2936	6.73
24	A"	1525	1459	8.14
25	A"	1338	1280	0.02
26	A"	1273	1218	0.10
27	A"	1136	1087	0.26
28	A"	882	844	0.77
29	A"	750	718	2.86
30	A"	605	579	52.81
31	A"	360	344	3.09
32	A"	243	233	0.01
33	A"	100	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.642	0.259	0.000
C2	1.446	0.437	0.000
C3	0.000	0.633	0.000
C4	-0.794	-0.685	0.000
C5	-2.301	-0.451	0.000
H6	3.697	0.104	0.000
H7	-0.285	1.231	0.878
H8	-0.285	1.231	-0.878
H9	-0.502	-1.274	0.878
H10	-0.502	-1.274	-0.878
H11	-2.847	-1.400	0.000
H12	-2.617	0.114	0.885
H13	-2.617	0.114	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2085	2.6679	3.5622	4.9931	1.0670	3.2065	3.2065	3.6061	3.6061	5.7340	5.3347	5.3347
C2	1.2085		1.4595	2.5048	3.8508	2.2754	2.0974	2.0974	2.7376	2.7376	4.6699	4.1713	4.1713
C3	2.6679	1.4595		1.5381	2.5434	3.7349	1.0996	1.0996	2.1587	2.1587	3.4987	2.8112	2.8112
C4	3.5622	2.5048	1.5381		1.5255	4.5595	2.1674	2.1674	1.0969	1.0969	2.1748	2.1791	2.1791
C5	4.9931	3.8508	2.5434	1.5255		6.0238	2.7679	2.7679	2.1642	2.1642	1.0954	1.0969	1.0969
H6	1.0670	2.2754	3.7349	4.5595	6.0238		4.2309	4.2309	4.5062	4.5062	6.7151	6.3763	6.3763
H7	3.2065	2.0974	1.0996	2.1674	2.7679	4.2309		1.7554	2.5142	3.0666	3.7758	2.5854	3.1292
H8	3.2065	2.0974	1.0996	2.1674	2.7679	4.2309	1.7554		3.0666	2.5142	3.7758	3.1292	2.5854
H9	3.6061	2.7376	2.1587	1.0969	2.1642	4.5062	2.5142	3.0666		1.7561	2.5071	2.5300	3.0838
H10	3.6061	2.7376	2.1587	1.0969	2.1642	4.5062	3.0666	2.5142	1.7561		2.5071	3.0838	2.5300
H11	5.7340	4.6699	3.4987	2.1748	1.0954	6.7151	3.7758	3.7758	2.5071	2.5071		1.7694	1.7694
H12	5.3347	4.1713	2.8112	2.1791	1.0969	6.3763	2.5854	3.1292	2.5300	3.0838	1.7694		1.7703
H13	5.3347	4.1713	2.8112	2.1791	1.0969	6.3763	3.1292	2.5854	3.0838	2.5300	1.7694	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.259	C2	C1	H6	179.866
C2	C3	C4	113.329	C2	C3	H7	109.282
C2	C3	H8	109.282	C3	C4	C5	112.239
C3	C4	H9	108.864	C3	C4	H10	108.864
C4	C3	H7	109.384	C4	C3	H8	109.384
C4	C5	H11	111.093	C4	C5	H12	111.347
C4	C5	H13	111.347	C5	C4	H9	110.165
C5	C4	H10	110.165	H7	C3	H8	105.913
H9	C4	H10	106.358	H11	C5	H12	107.632
H11	C5	H13	107.632	H12	C5	H13	107.602

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	-0.541
2	C	0.336
3	C	-0.447
4	C	-0.309
5	C	-0.511
6	H	0.222
7	H	0.194
8	H	0.194
9	H	0.176
10	H	0.176
11	H	0.175
12	H	0.168
13	H	0.168

	x	y	z	Total
	-0.771	-0.074	0.000	0.775
CHELPG
AIM
ESP

	x	y	z
x	10.661	-0.064	0.000
y	-0.064	5.735	0.000
z	0.000	0.000	5.422

<r²>	166.171
(<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)