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	hartrees
Energy at 0K	-194.664680
Energy at 298.15K	-194.671703
HF Energy	-193.952208
Nuclear repulsion energy	152.744714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3343	57.88
2	A'	3155	3026	27.54
3	A'	3076	2950	26.05
4	A'	3057	2932	28.69
5	A'	3055	2929	7.40
6	A'	2112	2025	4.33
7	A'	1495	1434	5.69
8	A'	1481	1420	0.48
9	A'	1461	1401	1.93
10	A'	1396	1338	1.70
11	A'	1367	1311	0.94
12	A'	1282	1229	6.60
13	A'	1116	1070	1.26
14	A'	1075	1031	0.26
15	A'	979	939	1.88
16	A'	882	846	2.72
17	A'	587	563	49.44
18	A'	482	463	1.47
19	A'	330	316	0.96
20	A'	144	138	0.38
21	A"	3149	3020	48.03
22	A"	3127	2999	2.98
23	A"	3102	2975	2.04
24	A"	1490	1429	6.85
25	A"	1314	1261	0.07
26	A"	1250	1198	0.01
27	A"	1115	1069	0.13
28	A"	865	829	1.06
29	A"	740	710	0.84
30	A"	566	543	49.50
31	A"	291	279	3.14
32	A"	244	234	0.08
33	A"	98	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.661	0.161	0.000
C2	1.453	0.416	0.000
C3	0.000	0.651	0.000
C4	-0.805	-0.663	0.000
C5	-2.314	-0.396	0.000
H6	3.717	-0.038	0.000
H7	-0.271	1.251	0.886
H8	-0.271	1.251	-0.886
H9	-0.520	-1.255	0.885
H10	-0.520	-1.255	-0.885
H11	-2.885	-1.337	0.000
H12	-2.611	0.181	0.891
H13	-2.611	0.181	-0.891

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2348	2.7060	3.5630	5.0061	1.0738	3.2515	3.2515	3.5933	3.5933	5.7454	5.3474	5.3474
C2	1.2348		1.4720	2.5029	3.8534	2.3085	2.1107	2.1107	2.7334	2.7334	4.6794	4.1676	4.1676
C3	2.7060	1.4720		1.5407	2.5394	3.7798	1.1041	1.1041	2.1648	2.1648	3.5037	2.7988	2.7988
C4	3.5630	2.5029	1.5407		1.5320	4.5646	2.1754	2.1754	1.1025	1.1025	2.1868	2.1836	2.1836
C5	5.0061	3.8534	2.5394	1.5320		6.0408	2.7692	2.7692	2.1768	2.1768	1.1010	1.1025	1.1025
H6	1.0738	2.3085	3.7798	4.5646	6.0408		4.2834	4.2834	4.4962	4.4962	6.7285	6.3939	6.3939
H7	3.2515	2.1107	1.1041	2.1754	2.7692	4.2834		1.7729	2.5178	3.0788	3.7834	2.5730	3.1273
H8	3.2515	2.1107	1.1041	2.1754	2.7692	4.2834	1.7729		3.0788	2.5178	3.7834	3.1273	2.5730
H9	3.5933	2.7334	2.1648	1.1025	2.1768	4.4962	2.5178	3.0788		1.7709	2.5268	2.5364	3.0968
H10	3.5933	2.7334	2.1648	1.1025	2.1768	4.4962	3.0788	2.5178	1.7709		2.5268	3.0968	2.5364
H11	5.7454	4.6794	3.5037	2.1868	1.1010	6.7285	3.7834	3.7834	2.5268	2.5268		1.7812	1.7812
H12	5.3474	4.1676	2.7988	2.1836	1.1025	6.3939	2.5730	3.1273	2.5364	3.0968	1.7812		1.7825
H13	5.3474	4.1676	2.7988	2.1836	1.1025	6.3939	3.1273	2.5730	3.0968	2.5364	1.7812	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.230	C2	C1	H6	178.737
C2	C3	C4	112.340	C2	C3	H7	109.205
C2	C3	H8	109.205	C3	C4	C5	111.464
C3	C4	H9	108.833	C3	C4	H10	108.833
C4	C3	H7	109.565	C4	C3	H8	109.565
C4	C5	H11	111.249	C4	C5	H12	110.912
C4	C5	H13	110.912	C5	C4	H9	110.363
C5	C4	H10	110.363	H7	C3	H8	106.805
H9	C4	H10	106.854	H11	C5	H12	107.871
H11	C5	H13	107.871	H12	C5	H13	107.881

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

using model chemistry: MP2/aug-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/aug-cc-pVDZ

States and conformations

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