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	hartrees
Energy at 0K	-194.506091
Energy at 298.15K	-194.513463
HF Energy	-193.933724
Nuclear repulsion energy	154.182215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3321	54.51
2	A'	3236	2989	34.01
3	A'	3171	2929	26.09
4	A'	3156	2915	33.42
5	A'	3152	2912	4.60
6	A'	2340	2161	1.04
7	A'	1603	1481	5.23
8	A'	1589	1468	0.85
9	A'	1577	1457	1.32
10	A'	1514	1399	1.92
11	A'	1483	1370	2.35
12	A'	1382	1277	5.79
13	A'	1181	1091	1.92
14	A'	1116	1031	0.11
15	A'	1017	939	2.45
16	A'	929	858	3.23
17	A'	663	613	51.91
18	A'	525	485	3.28
19	A'	361	333	0.51
20	A'	165	153	0.21
21	A"	3234	2987	64.05
22	A"	3212	2967	3.43
23	A"	3190	2946	3.24
24	A"	1594	1472	7.32
25	A"	1398	1292	0.00
26	A"	1335	1233	0.07
27	A"	1192	1101	0.02
28	A"	924	854	0.76
29	A"	779	720	1.42
30	A"	655	605	53.42
31	A"	364	337	3.40
32	A"	252	233	0.02
33	A"	104	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.633	0.227	0.000
C2	1.450	0.419	0.000
C3	0.000	0.636	0.000
C4	-0.795	-0.673	0.000
C5	-2.299	-0.427	0.000
H6	3.682	0.060	0.000
H7	-0.271	1.230	0.874
H8	-0.271	1.230	-0.874
H9	-0.511	-1.260	0.874
H10	-0.511	-1.260	-0.874
H11	-2.849	-1.367	0.000
H12	-2.604	0.138	0.881
H13	-2.604	0.138	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1985	2.6649	3.5445	4.9753	1.0616	3.1949	3.1949	3.5867	3.5867	5.7097	5.3119	5.3119
C2	1.1985		1.4665	2.4965	3.8432	2.2601	2.0945	2.0945	2.7256	2.7256	4.6555	4.1586	4.1586
C3	2.6649	1.4665		1.5310	2.5325	3.7265	1.0915	1.0915	2.1488	2.1488	3.4826	2.7939	2.7939
C4	3.5445	2.4965	1.5310		1.5236	4.5362	2.1587	2.1587	1.0902	1.0902	2.1684	2.1694	2.1694
C5	4.9753	3.8432	2.5325	1.5236		6.0001	2.7608	2.7608	2.1565	2.1565	1.0891	1.0902	1.0902
H6	1.0616	2.2601	3.7265	4.5362	6.0001		4.2144	4.2144	4.4817	4.4817	6.6848	6.3478	6.3478
H7	3.1949	2.0945	1.0915	2.1587	2.7608	4.2144		1.7485	2.5014	3.0517	3.7624	2.5761	3.1171
H8	3.1949	2.0945	1.0915	2.1587	2.7608	4.2144	1.7485		3.0517	2.5014	3.7624	3.1171	2.5761
H9	3.5867	2.7256	2.1488	1.0902	2.1565	4.4817	2.5014	3.0517		1.7479	2.4981	2.5164	3.0679
H10	3.5867	2.7256	2.1488	1.0902	2.1565	4.4817	3.0517	2.5014	1.7479		2.4981	3.0679	2.5164
H11	5.7097	4.6555	3.4826	2.1684	1.0891	6.6848	3.7624	3.7624	2.4981	2.4981		1.7608	1.7608
H12	5.3119	4.1586	2.7939	2.1694	1.0902	6.3478	2.5761	3.1171	2.5164	3.0679	1.7608		1.7617
H13	5.3119	4.1586	2.7939	2.1694	1.0902	6.3478	3.1171	2.5761	3.0679	2.5164	1.7608	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.317	C2	C1	H6	179.896
C2	C3	C4	112.770	C2	C3	H7	109.051
C2	C3	H8	109.051	C3	C4	C5	112.010
C3	C4	H9	108.964	C3	C4	H10	108.964
C4	C3	H7	109.663	C4	C3	H8	109.663
C4	C5	H11	111.091	C4	C5	H12	111.109
C4	C5	H13	111.109	C5	C4	H9	110.084
C5	C4	H10	110.084	H7	C3	H8	106.443
H9	C4	H10	106.574	H11	C5	H12	107.791
H11	C5	H13	107.791	H12	C5	H13	107.791

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

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

using model chemistry: CID/6-31G*

States and conformations

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