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	hartrees
Energy at 0K	-195.296638
Energy at 298.15K	-195.303928
HF Energy	-195.296638
Nuclear repulsion energy	154.303689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3338	73.53
2	A'	3133	2989	30.15
3	A'	3069	2928	26.63
4	A'	3052	2912	25.85
5	A'	3044	2904	8.92
6	A'	2247	2143	11.10
7	A'	1512	1442	9.18
8	A'	1498	1429	1.16
9	A'	1478	1410	2.55
10	A'	1420	1355	3.54
11	A'	1394	1330	1.55
12	A'	1311	1251	4.13
13	A'	1122	1071	2.26
14	A'	1069	1020	0.53
15	A'	987	941	1.25
16	A'	889	848	4.06
17	A'	684	653	48.89
18	A'	514	491	9.48
19	A'	347	331	1.51
20	A'	161	154	0.47
21	A"	3128	2985	54.08
22	A"	3104	2961	1.04
23	A"	3075	2934	2.97
24	A"	1503	1434	9.10
25	A"	1332	1271	0.01
26	A"	1266	1208	0.02
27	A"	1128	1076	0.02
28	A"	878	838	0.90
29	A"	748	713	2.25
30	A"	674	643	53.37
31	A"	360	344	9.20
32	A"	241	230	0.05
33	A"	96	92	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.628	0.264	0.000
C2	1.440	0.437	0.000
C3	0.000	0.628	0.000
C4	-0.790	-0.685	0.000
C5	-2.291	-0.451	0.000
H6	3.680	0.113	0.000
H7	-0.280	1.223	0.875
H8	-0.280	1.223	-0.875
H9	-0.499	-1.271	0.875
H10	-0.499	-1.271	-0.875
H11	-2.836	-1.396	0.000
H12	-2.606	0.112	0.882
H13	-2.606	0.112	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2004	2.6534	3.5471	4.9713	1.0624	3.1849	3.1849	3.5922	3.5922	5.7110	5.3102	5.3102
C2	1.2004		1.4531	2.4963	3.8361	2.2628	2.0841	2.0841	2.7288	2.7288	4.6530	4.1541	4.1541
C3	2.6534	1.4531		1.5317	2.5327	3.7158	1.0949	1.0949	2.1496	2.1496	3.4844	2.7991	2.7991
C4	3.5471	2.4963	1.5317		1.5196	4.5404	2.1602	2.1602	1.0924	1.0924	2.1667	2.1703	2.1703
C5	4.9713	3.8361	2.5327	1.5196		5.9980	2.7599	2.7599	2.1559	2.1559	1.0909	1.0924	1.0924
H6	1.0624	2.2628	3.7158	4.5404	5.9980		4.2046	4.2046	4.4888	4.4888	6.6887	6.3475	6.3475
H7	3.1849	2.0841	1.0949	2.1602	2.7599	4.2046		1.7502	2.5043	3.0550	3.7635	2.5782	3.1198
H8	3.1849	2.0841	1.0949	2.1602	2.7599	4.2046	1.7502		3.0550	2.5043	3.7635	3.1198	2.5782
H9	3.5922	2.7288	2.1496	1.0924	2.1559	4.4888	2.5043	3.0550		1.7493	2.4981	2.5199	3.0715
H10	3.5922	2.7288	2.1496	1.0924	2.1559	4.4888	3.0550	2.5043	1.7493		2.4981	3.0715	2.5199
H11	5.7110	4.6530	3.4844	2.1667	1.0909	6.6887	3.7635	3.7635	2.4981	2.4981		1.7620	1.7620
H12	5.3102	4.1541	2.7991	2.1703	1.0924	6.3475	2.5782	3.1198	2.5199	3.0715	1.7620		1.7634
H13	5.3102	4.1541	2.7991	2.1703	1.0924	6.3475	3.1198	2.5782	3.0715	2.5199	1.7620	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.241	C2	C1	H6	179.837
C2	C3	C4	113.490	C2	C3	H7	108.950
C2	C3	H8	108.950	C3	C4	C5	112.206
C3	C4	H9	108.851	C3	C4	H10	108.851
C4	C3	H7	109.534	C4	C3	H8	109.534
C4	C5	H11	111.132	C4	C5	H12	111.329
C4	C5	H13	111.329	C5	C4	H9	110.179
C5	C4	H10	110.179	H7	C3	H8	106.116
H9	C4	H10	106.390	H11	C5	H12	107.619
H11	C5	H13	107.619	H12	C5	H13	107.626

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

using model chemistry: mPW1PW91/TZVP

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	-0.187
2	C	0.052
3	C	-0.329
4	C	-0.210
5	C	-0.344
6	H	0.142
7	H	0.138
8	H	0.138
9	H	0.122
10	H	0.122
11	H	0.131
12	H	0.112
13	H	0.112

	x	y	z	Total
	-0.898	-0.085	0.000	0.902
CHELPG
AIM
ESP

	x	y	z
x	11.616	-0.007	0.000
y	-0.007	6.768	0.000
z	0.000	0.000	6.363

<r²>	165.418
(<r²>)^1/2	12.862

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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