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	hartrees
Energy at 0K	-194.646425
Energy at 298.15K	-194.653610
HF Energy	-193.945939
Nuclear repulsion energy	152.865397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3330	60.96
2	A'	3188	3030	23.66
3	A'	3100	2947	23.67
4	A'	3085	2932	30.20
5	A'	3081	2928	8.02
6	A'	2138	2032	0.86
7	A'	1506	1432	4.87
8	A'	1491	1417	0.47
9	A'	1473	1400	1.59
10	A'	1416	1346	0.92
11	A'	1389	1320	1.74
12	A'	1297	1233	8.84
13	A'	1128	1072	0.96
14	A'	1090	1036	0.19
15	A'	991	942	1.57
16	A'	893	849	2.68
17	A'	615	584	39.27
18	A'	496	471	2.73
19	A'	341	324	0.76
20	A'	153	145	0.30
21	A"	3183	3025	41.60
22	A"	3157	3000	8.36
23	A"	3132	2976	2.57
24	A"	1499	1425	7.10
25	A"	1327	1261	0.00
26	A"	1262	1200	0.03
27	A"	1126	1071	0.01
28	A"	874	831	0.88
29	A"	751	713	1.54
30	A"	612	582	38.11
31	A"	334	318	4.15
32	A"	254	241	0.07
33	A"	102	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.664	0.196	0.000
C2	1.452	0.412	0.000
C3	0.000	0.641	0.000
C4	-0.807	-0.667	0.000
C5	-2.313	-0.408	0.000
H6	3.722	0.009	0.000
H7	-0.273	1.243	0.885
H8	-0.273	1.243	-0.885
H9	-0.521	-1.262	0.885
H10	-0.521	-1.262	-0.885
H11	-2.881	-1.350	0.000
H12	-2.614	0.169	0.890
H13	-2.614	0.169	-0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2315	2.7009	3.5769	5.0133	1.0747	3.2408	3.2408	3.6132	3.6132	5.7570	5.3524	5.3524
C2	1.2315		1.4695	2.5031	3.8524	2.3062	2.1087	2.1087	2.7341	2.7341	4.6774	4.1687	4.1687
C3	2.7009	1.4695		1.5371	2.5392	3.7755	1.1044	1.1044	2.1620	2.1620	3.5024	2.8012	2.8012
C4	3.5769	2.5031	1.5371		1.5280	4.5796	2.1720	2.1720	1.1034	1.1034	2.1838	2.1809	2.1809
C5	5.0133	3.8524	2.5392	1.5280		6.0495	2.7692	2.7692	2.1729	2.1729	1.1010	1.1025	1.1025
H6	1.0747	2.3062	3.7755	4.5796	6.0495		4.2738	4.2738	4.5174	4.5174	6.7422	6.4003	6.4003
H7	3.2408	2.1087	1.1044	2.1720	2.7692	4.2738		1.7694	2.5171	3.0767	3.7832	2.5757	3.1281
H8	3.2408	2.1087	1.1044	2.1720	2.7692	4.2738	1.7694		3.0767	2.5171	3.7832	3.1281	2.5757
H9	3.6132	2.7341	2.1620	1.1034	2.1729	4.5174	2.5171	3.0767		1.7691	2.5219	2.5348	3.0944
H10	3.6132	2.7341	2.1620	1.1034	2.1729	4.5174	3.0767	2.5171	1.7691		2.5219	3.0944	2.5348
H11	5.7570	4.6774	3.5024	2.1838	1.1010	6.7422	3.7832	3.7832	2.5219	2.5219		1.7811	1.7811
H12	5.3524	4.1687	2.8012	2.1809	1.1025	6.4003	2.5757	3.1281	2.5348	3.0944	1.7811		1.7807
H13	5.3524	4.1687	2.8012	2.1809	1.1025	6.4003	3.1281	2.5757	3.0944	2.5348	1.7811	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.896	C2	C1	H6	179.954
C2	C3	C4	112.704	C2	C3	H7	109.203
C2	C3	H8	109.203	C3	C4	C5	111.877
C3	C4	H9	108.818	C3	C4	H10	108.818
C4	C3	H7	109.537	C4	C3	H8	109.537
C4	C5	H11	111.298	C4	C5	H12	110.975
C4	C5	H13	110.975	C5	C4	H9	110.293
C5	C4	H10	110.293	H7	C3	H8	106.464
H9	C4	H10	106.580	H11	C5	H12	107.859
H11	C5	H13	107.859	H12	C5	H13	107.720

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H8 (1-pentyne)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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