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	hartrees
Energy at 0K	-195.175948
Energy at 298.15K	-195.183206
HF Energy	-195.175948
Nuclear repulsion energy	153.882643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3373	68.94
2	A'	3153	3031	26.41
3	A'	3080	2961	23.49
4	A'	3061	2942	31.23
5	A'	3055	2936	10.90
6	A'	2255	2167	7.12
7	A'	1482	1425	5.29
8	A'	1468	1411	0.56
9	A'	1446	1390	1.95
10	A'	1402	1348	1.14
11	A'	1379	1326	1.86
12	A'	1287	1237	9.48
13	A'	1117	1074	1.48
14	A'	1081	1039	0.39
15	A'	996	957	1.10
16	A'	888	854	3.10
17	A'	673	646	38.12
18	A'	511	491	6.13
19	A'	339	326	0.87
20	A'	158	152	0.28
21	A"	3146	3024	49.84
22	A"	3122	3001	3.26
23	A"	3093	2973	3.73
24	A"	1469	1412	7.34
25	A"	1315	1264	0.00
26	A"	1246	1197	0.01
27	A"	1111	1068	0.09
28	A"	866	832	0.82
29	A"	746	717	2.68
30	A"	663	637	39.33
31	A"	360	346	6.25
32	A"	243	233	0.03
33	A"	101	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.639	0.244	0.000
C2	1.443	0.428	0.000
C3	0.000	0.628	0.000
C4	-0.797	-0.678	0.000
C5	-2.295	-0.437	0.000
H6	3.697	0.085	0.000
H7	-0.277	1.230	0.879
H8	-0.277	1.230	-0.879
H9	-0.506	-1.271	0.879
H10	-0.506	-1.271	-0.879
H11	-2.851	-1.383	0.000
H12	-2.609	0.134	0.886
H13	-2.609	0.134	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2101	2.6664	3.5569	4.9805	1.0703	3.2011	3.2011	3.6001	3.6001	5.7259	5.3228	5.3228
C2	1.2101		1.4564	2.4971	3.8361	2.2804	2.0917	2.0917	2.7306	2.7306	4.6597	4.1574	4.1574
C3	2.6664	1.4564		1.5294	2.5297	3.7367	1.1014	1.1014	2.1528	2.1528	3.4886	2.7990	2.7990
C4	3.5569	2.4971	1.5294		1.5178	4.5581	2.1644	2.1644	1.0996	1.0996	2.1721	2.1743	2.1743
C5	4.9805	3.8361	2.5297	1.5178		6.0149	2.7611	2.7611	2.1608	2.1608	1.0974	1.0994	1.0994
H6	1.0703	2.2804	3.7367	4.5581	6.0149		4.2284	4.2284	4.5035	4.5035	6.7109	6.3680	6.3680
H7	3.2011	2.0917	1.1014	2.1644	2.7611	4.2284		1.7586	2.5119	3.0662	3.7718	2.5766	3.1234
H8	3.2011	2.0917	1.1014	2.1644	2.7611	4.2284	1.7586		3.0662	2.5119	3.7718	3.1234	2.5766
H9	3.6001	2.7306	2.1528	1.0996	2.1608	4.5035	2.5119	3.0662		1.7584	2.5068	2.5285	3.0838
H10	3.6001	2.7306	2.1528	1.0996	2.1608	4.5035	3.0662	2.5119	1.7584		2.5068	3.0838	2.5285
H11	5.7259	4.6597	3.4886	2.1721	1.0974	6.7109	3.7718	3.7718	2.5068	2.5068		1.7728	1.7728
H12	5.3228	4.1574	2.7990	2.1743	1.0994	6.3680	2.5766	3.1234	2.5285	3.0838	1.7728		1.7723
H13	5.3228	4.1574	2.7990	2.1743	1.0994	6.3680	3.1234	2.5766	3.0838	2.5285	1.7728	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.200	C2	C1	H6	179.843
C2	C3	C4	113.488	C2	C3	H7	108.931
C2	C3	H8	108.931	C3	C4	C5	112.237
C3	C4	H9	108.844	C3	C4	H10	108.844
C4	C3	H7	109.637	C4	C3	H8	109.637
C4	C5	H11	111.299	C4	C5	H12	111.354
C4	C5	H13	111.354	C5	C4	H9	110.270
C5	C4	H10	110.270	H7	C3	H8	105.937
H9	C4	H10	106.178	H11	C5	H12	107.605
H11	C5	H13	107.605	H12	C5	H13	107.422

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

using model chemistry: B1B95/cc-pVDZ

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	-0.454
2	C	0.311
3	C	-0.007
4	C	-0.088
5	C	-0.037
6	H	-0.015
7	H	0.058
8	H	0.058
9	H	0.038
10	H	0.038
11	H	0.033
12	H	0.032
13	H	0.032

	x	y	z	Total
	-0.840	-0.066	0.000	0.843
CHELPG
AIM
ESP

	x	y	z
x	11.253	-0.058	0.000
y	-0.058	6.196	0.000
z	0.000	0.000	5.768

<r²>	165.764
(<r²>)^1/2	12.875

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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