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	hartrees
Energy at 0K	-194.104694
Energy at 298.15K	-194.111853
HF Energy	-194.104694
Nuclear repulsion energy	151.983067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3397	50.98
2	A'	3035	3015	34.67
3	A'	2987	2968	21.61
4	A'	2970	2950	23.47
5	A'	2951	2932	13.03
6	A'	2170	2156	2.67
7	A'	1536	1526	5.44
8	A'	1520	1510	1.65
9	A'	1500	1490	1.29
10	A'	1425	1416	3.08
11	A'	1355	1347	1.55
12	A'	1310	1302	3.95
13	A'	1095	1088	6.52
14	A'	988	981	0.36
15	A'	920	914	1.91
16	A'	853	847	3.46
17	A'	663	659	45.78
18	A'	498	494	6.57
19	A'	340	338	0.69
20	A'	157	156	0.48
21	A"	3041	3021	59.64
22	A"	3012	2992	0.04
23	A"	2976	2957	6.80
24	A"	1532	1522	7.77
25	A"	1332	1323	0.11
26	A"	1274	1266	0.08
27	A"	1133	1125	0.63
28	A"	883	877	0.75
29	A"	746	741	3.80
30	A"	657	653	48.79
31	A"	346	343	6.15
32	A"	237	236	0.02
33	A"	98	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.663	0.268	0.000
C2	1.461	0.451	0.000
C3	0.000	0.651	0.000
C4	-0.793	-0.703	0.000
C5	-2.329	-0.466	0.000
H6	3.719	0.108	0.000
H7	-0.294	1.239	0.890
H8	-0.294	1.239	-0.890
H9	-0.499	-1.284	0.890
H10	-0.499	-1.284	-0.890
H11	-2.870	-1.427	0.000
H12	-2.637	0.103	0.894
H13	-2.637	0.103	-0.894

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2163	2.6904	3.5901	5.0459	1.0678	3.2370	3.2370	3.6334	3.6334	5.7872	5.3772	5.3772
C2	1.2163		1.4742	2.5320	3.8991	2.2841	2.1193	2.1193	2.7647	2.7647	4.7205	4.2082	4.2082
C3	2.6904	1.4742		1.5686	2.5829	3.7582	1.1068	1.1068	2.1874	2.1874	3.5431	2.8375	2.8375
C4	3.5901	2.5320	1.5686		1.5540	4.5841	2.1936	2.1936	1.1030	1.1030	2.1997	2.2017	2.2017
C5	5.0459	3.8991	2.5829	1.5540		6.0749	2.8003	2.8003	2.1933	2.1933	1.1026	1.1037	1.1037
H6	1.0678	2.2841	3.7582	4.5841	6.0749		4.2631	4.2631	4.5297	4.5297	6.7653	6.4180	6.4180
H7	3.2370	2.1193	1.1068	2.1936	2.8003	4.2631		1.7805	2.5315	3.0948	3.8126	2.6036	3.1565
H8	3.2370	2.1193	1.1068	2.1936	2.8003	4.2631	1.7805		3.0948	2.5315	3.8126	3.1565	2.6036
H9	3.6334	2.7647	2.1874	1.1030	2.1933	4.5297	2.5315	3.0948		1.7797	2.5368	2.5484	3.1109
H10	3.6334	2.7647	2.1874	1.1030	2.1933	4.5297	3.0948	2.5315	1.7797		2.5368	3.1109	2.5484
H11	5.7872	4.7205	3.5431	2.1997	1.1026	6.7653	3.8126	3.8126	2.5368	2.5368		1.7873	1.7873
H12	5.3772	4.2082	2.8375	2.2017	1.1037	6.4180	2.6036	3.1565	2.5484	3.1109	1.7873		1.7885
H13	5.3772	4.2082	2.8375	2.2017	1.1037	6.4180	3.1565	2.6036	3.1109	2.5484	1.7873	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.135	C2	C1	H6	179.978
C2	C3	C4	112.596	C2	C3	H7	109.572
C2	C3	H8	109.572	C3	C4	C5	111.614
C3	C4	H9	108.665	C3	C4	H10	108.665
C4	C3	H7	108.925	C4	C3	H8	108.925
C4	C5	H11	110.640	C4	C5	H12	110.730
C4	C5	H13	110.730	C5	C4	H9	110.115
C5	C4	H10	110.115	H7	C3	H8	107.096
H9	C4	H10	107.560	H11	C5	H12	108.205
H11	C5	H13	108.205	H12	C5	H13	108.233

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.352
2	C	0.168
3	C	-0.496
4	C	-0.330
5	C	-0.522
6	H	0.204
7	H	0.210
8	H	0.210
9	H	0.188
10	H	0.188
11	H	0.179
12	H	0.176
13	H	0.176

	x	y	z	Total
	-0.808	-0.090	0.000	0.813
CHELPG
AIM
ESP

	x	y	z
x	10.508	-0.043	0.000
y	-0.043	5.333	0.000
z	0.000	0.000	5.027

<r²>	169.486
(<r²>)^1/2	13.019

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

using model chemistry: BLYP/3-21G*

States and conformations

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