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	hartrees
Energy at 0K	-195.164306
Energy at 298.15K	-195.171504
HF Energy	-195.164306
Nuclear repulsion energy	154.093986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3340	55.70
2	A'	3160	3000	30.67
3	A'	3092	2935	26.64
4	A'	3074	2919	25.90
5	A'	3061	2905	13.96
6	A'	2263	2148	4.45
7	A'	1537	1459	5.39
8	A'	1522	1445	0.77
9	A'	1502	1426	1.32
10	A'	1439	1366	2.08
11	A'	1408	1336	2.06
12	A'	1317	1250	7.46
13	A'	1129	1071	2.87
14	A'	1079	1025	0.26
15	A'	996	945	1.39
16	A'	894	849	3.33
17	A'	632	600	47.77
18	A'	513	487	3.91
19	A'	343	325	0.49
20	A'	159	151	0.18
21	A"	3155	2995	56.89
22	A"	3130	2972	2.29
23	A"	3096	2939	6.46
24	A"	1528	1450	8.12
25	A"	1340	1272	0.02
26	A"	1274	1209	0.13
27	A"	1137	1079	0.24
28	A"	881	837	0.72
29	A"	750	712	2.57
30	A"	619	587	49.84
31	A"	362	344	3.54
32	A"	240	228	0.01
33	A"	100	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.634	0.247	0.000
C2	1.443	0.430	0.000
C3	0.000	0.630	0.000
C4	-0.793	-0.681	0.000
C5	-2.294	-0.439	0.000
H6	3.687	0.088	0.000
H7	-0.283	1.227	0.876
H8	-0.283	1.227	-0.876
H9	-0.505	-1.269	0.876
H10	-0.505	-1.269	-0.876
H11	-2.846	-1.382	0.000
H12	-2.604	0.128	0.883
H13	-2.604	0.128	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2054	2.6621	3.5507	4.9758	1.0651	3.1995	3.1995	3.5943	3.5943	5.7172	5.3139	5.3139
C2	1.2054		1.4567	2.4965	3.8365	2.2705	2.0928	2.0928	2.7288	2.7288	4.6557	4.1534	4.1534
C3	2.6621	1.4567		1.5322	2.5309	3.7271	1.0965	1.0965	2.1517	2.1517	3.4853	2.7955	2.7955
C4	3.5507	2.4965	1.5322		1.5203	4.5458	2.1599	2.1599	1.0939	1.0939	2.1693	2.1711	2.1711
C5	4.9758	3.8365	2.5309	1.5203		6.0045	2.7542	2.7542	2.1582	2.1582	1.0924	1.0940	1.0940
H6	1.0651	2.2705	3.7271	4.5458	6.0045		4.2223	4.2223	4.4924	4.4924	6.6966	6.3535	6.3535
H7	3.1995	2.0928	1.0965	2.1599	2.7542	4.2223		1.7511	2.5057	3.0571	3.7603	2.5685	3.1127
H8	3.1995	2.0928	1.0965	2.1599	2.7542	4.2223	1.7511		3.0571	2.5057	3.7603	3.1127	2.5685
H9	3.5943	2.7288	2.1517	1.0939	2.1582	4.4924	2.5057	3.0571		1.7517	2.5023	2.5219	3.0745
H10	3.5943	2.7288	2.1517	1.0939	2.1582	4.4924	3.0571	2.5057	1.7517		2.5023	3.0745	2.5219
H11	5.7172	4.6557	3.4853	2.1693	1.0924	6.6966	3.7603	3.7603	2.5023	2.5023		1.7652	1.7652
H12	5.3139	4.1534	2.7955	2.1711	1.0940	6.3535	2.5685	3.1127	2.5219	3.0745	1.7652		1.7655
H13	5.3139	4.1534	2.7955	2.1711	1.0940	6.3535	3.1127	2.5685	3.0745	2.5219	1.7652	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.188	C2	C1	H6	179.885
C2	C3	C4	113.259	C2	C3	H7	109.293
C2	C3	H8	109.293	C3	C4	C5	112.019
C3	C4	H9	108.894	C3	C4	H10	108.894
C4	C3	H7	109.384	C4	C3	H8	109.384
C4	C5	H11	111.203	C4	C5	H12	111.254
C4	C5	H13	111.254	C5	C4	H9	110.232
C5	C4	H10	110.232	H7	C3	H8	105.968
H9	C4	H10	106.397	H11	C5	H12	107.676
H11	C5	H13	107.676	H12	C5	H13	107.595

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

using model chemistry: B1B95/6-31G*

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	-0.536
2	C	0.320
3	C	-0.415
4	C	-0.303
5	C	-0.491
6	H	0.211
7	H	0.189
8	H	0.189
9	H	0.172
10	H	0.172
11	H	0.169
12	H	0.162
13	H	0.162

	x	y	z	Total
	-0.756	-0.075	0.000	0.760
CHELPG
AIM
ESP

	x	y	z
x	10.580	-0.086	0.000
y	-0.086	5.700	0.000
z	0.000	0.000	5.389

<r²>	165.172
(<r²>)^1/2	12.852

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

using model chemistry: B1B95/6-31G*

States and conformations

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