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	hartrees
Energy at 0K	-195.364879
Energy at 298.15K	-195.372081
HF Energy	-195.364879
Nuclear repulsion energy	153.857357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3360	63.05
2	A'	3092	2994	37.89
3	A'	3038	2941	27.66
4	A'	3021	2925	29.81
5	A'	3011	2916	11.89
6	A'	2206	2136	10.41
7	A'	1518	1470	5.09
8	A'	1503	1455	0.61
9	A'	1481	1434	1.69
10	A'	1418	1373	1.23
11	A'	1379	1335	1.03
12	A'	1304	1262	8.29
13	A'	1108	1073	1.40
14	A'	1043	1010	0.64
15	A'	965	935	1.14
16	A'	872	844	3.32
17	A'	659	638	46.02
18	A'	501	486	6.36
19	A'	333	323	1.16
20	A'	156	151	0.32
21	A"	3091	2993	66.10
22	A"	3066	2969	0.51
23	A"	3037	2940	4.71
24	A"	1510	1462	6.30
25	A"	1326	1284	0.02
26	A"	1261	1221	0.02
27	A"	1123	1088	0.03
28	A"	867	840	0.91
29	A"	736	713	1.47
30	A"	655	634	47.65
31	A"	349	338	6.76
32	A"	236	228	0.01
33	A"	97	94	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.629	0.218	0.000
C2	1.448	0.448	0.000
C3	0.000	0.646	0.000
C4	-0.788	-0.675	0.000
C5	-2.299	-0.442	0.000
H6	3.673	0.018	0.000
H7	-0.275	1.240	0.878
H8	-0.275	1.240	-0.878
H9	-0.499	-1.260	0.877
H10	-0.499	-1.260	-0.877
H11	-2.840	-1.390	0.000
H12	-2.612	0.121	0.883
H13	-2.612	0.121	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2031	2.6636	3.5318	4.9717	1.0627	3.2015	3.2015	3.5686	3.5686	5.7001	5.3156	5.3156
C2	1.2031		1.4616	2.5025	3.8512	2.2658	2.0898	2.0898	2.7343	2.7343	4.6652	4.1678	4.1678
C3	2.6636	1.4616		1.5387	2.5435	3.7261	1.0948	1.0948	2.1567	2.1567	3.4945	2.8068	2.8068
C4	3.5318	2.5025	1.5387		1.5286	4.5146	2.1681	2.1681	1.0927	1.0927	2.1725	2.1772	2.1772
C5	4.9717	3.8512	2.5435	1.5286		5.9894	2.7737	2.7737	2.1628	2.1628	1.0918	1.0932	1.0932
H6	1.0627	2.2658	3.7261	4.5146	5.9894		4.2249	4.2249	4.4503	4.4503	6.6630	6.3473	6.3473
H7	3.2015	2.0898	1.0948	2.1681	2.7737	4.2249		1.7557	2.5097	3.0621	3.7768	2.5906	3.1325
H8	3.2015	2.0898	1.0948	2.1681	2.7737	4.2249	1.7557		3.0621	2.5097	3.7768	3.1325	2.5906
H9	3.5686	2.7343	2.1567	1.0927	2.1628	4.4503	2.5097	3.0621		1.7531	2.5028	2.5244	3.0772
H10	3.5686	2.7343	2.1567	1.0927	2.1628	4.4503	3.0621	2.5097	1.7531		2.5028	3.0772	2.5244
H11	5.7001	4.6652	3.4945	2.1725	1.0918	6.6630	3.7768	3.7768	2.5028	2.5028		1.7655	1.7655
H12	5.3156	4.1678	2.8068	2.1772	1.0932	6.3473	2.5906	3.1325	2.5244	3.0772	1.7655		1.7664
H13	5.3156	4.1678	2.8068	2.1772	1.0932	6.3473	3.1325	2.5906	3.0772	2.5244	1.7655	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.758	C2	C1	H6	179.769
C2	C3	C4	113.017	C2	C3	H7	108.824
C2	C3	H8	108.824	C3	C4	C5	112.036
C3	C4	H9	108.906	C3	C4	H10	108.906
C4	C3	H7	109.678	C4	C3	H8	109.678
C4	C5	H11	110.907	C4	C5	H12	111.199
C4	C5	H13	111.199	C5	C4	H9	110.078
C5	C4	H10	110.078	H7	C3	H8	106.613
H9	C4	H10	106.679	H11	C5	H12	107.799
H11	C5	H13	107.799	H12	C5	H13	107.782

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.171
2	C	-0.030
3	C	-0.093
4	C	-0.090
5	C	-0.232
6	H	0.105
7	H	0.075
8	H	0.075
9	H	0.072
10	H	0.072
11	H	0.080
12	H	0.068
13	H	0.068

	x	y	z
x	12.080	0.081	0.000
y	0.081	7.107	0.000
z	0.000	0.000	6.581

<r²>	166.187
(<r²>)^1/2	12.891

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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