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	hartrees
Energy at 0K	-234.398503
Energy at 298.15K
HF Energy	-234.095017
Nuclear repulsion energy	207.107817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3147	0.00
2	A	3138	3138	12.69
3	A	3083	3083	0.00
4	A	3066	3066	30.17
5	A	3054	3054	36.51
6	A	2320	2320	0.05
7	A	1540	1540	1.86
8	A	1529	1529	0.00
9	A	1515	1515	4.43
10	A	1439	1439	6.19
11	A	1375	1375	0.13
12	A	1311	1311	0.00
13	A	1114	1114	0.00
14	A	1108	1108	1.01
15	A	1005	1005	0.11
16	A	793	793	0.00
17	A	698	698	0.21
18	A	428	428	7.32
19	A	380	380	0.00
20	A	227	227	0.00
21	A	88	88	1.72
22	A	16i	16i	0.00
23	B	3147	3147	70.69
24	B	3138	3138	70.61
25	B	3082	3082	22.97
26	B	3065	3065	36.49
27	B	3054	3054	29.25
28	B	1539	1539	4.51
29	B	1530	1530	16.46
30	B	1514	1514	1.23
31	B	1438	1438	0.19
32	B	1376	1376	36.79
33	B	1315	1315	0.10
34	B	1175	1175	0.33
35	B	1134	1134	0.57
36	B	1093	1093	4.92
37	B	938	938	0.32
38	B	798	798	3.27
39	B	548	548	0.45
40	B	291	291	3.75
41	B	209	209	0.12
42	B	155	155	4.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	-0.573
C2	-0.000	-0.605	-0.573
C3	0.000	2.069	-0.550
C4	-0.000	-2.069	-0.550
C5	-0.001	2.644	0.873
C6	0.001	-2.644	0.873
H7	0.875	2.437	-1.095
H8	-0.874	2.437	-1.096
H9	-0.875	-2.437	-1.095
H10	0.874	-2.437	-1.096
H11	-0.001	3.736	0.846
H12	-0.884	2.315	1.423
H13	0.881	2.315	1.424
H14	0.001	-3.736	0.846
H15	0.884	-2.315	1.423
H16	-0.881	-2.315	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2105	1.4637	2.6741	2.4993	3.5564	2.0963	2.0963	3.2086	3.2086	3.4372	2.7726	2.7726	4.5671	3.6458	3.6458
C2	1.2105		2.6741	1.4637	3.5564	2.4993	3.2086	3.2086	2.0963	2.0963	4.5671	3.6458	3.6458	3.4372	2.7726	2.7726
C3	1.4637	2.6741		4.1376	1.5350	4.9230	1.0946	1.0946	4.6224	4.6224	2.1748	2.1760	2.1760	5.9703	4.8879	4.8880
C4	2.6741	1.4637	4.1376		4.9230	1.5350	4.6224	4.6224	1.0946	1.0946	5.9703	4.8879	4.8880	2.1748	2.1760	2.1760
C5	2.4993	3.5564	1.5350	4.9230		5.2881	2.1639	2.1639	5.5186	5.5193	1.0920	1.0908	1.0908	6.3799	5.0673	5.0666
C6	3.5564	2.4993	4.9230	1.5350	5.2881		5.5186	5.5193	2.1639	2.1639	6.3799	5.0673	5.0666	1.0920	1.0908	1.0908
H7	2.0963	3.2086	1.0946	4.6224	2.1639	5.5186		1.7493	5.1792	4.8745	2.4945	3.0736	2.5221	6.5298	5.3780	5.6580
H8	2.0963	3.2086	1.0946	4.6224	2.1639	5.5193	1.7493		4.8745	5.1786	2.4945	2.5221	3.0736	6.5304	5.6586	5.3793
H9	3.2086	2.0963	4.6224	1.0946	5.5186	2.1639	5.1792	4.8745		1.7493	6.5298	5.3780	5.6580	2.4945	3.0736	2.5221
H10	3.2086	2.0963	4.6224	1.0946	5.5193	2.1639	4.8745	5.1786	1.7493		6.5304	5.6586	5.3793	2.4945	2.5221	3.0736
H11	3.4372	4.5671	2.1748	5.9703	1.0920	6.3799	2.4945	2.4945	6.5298	6.5304		1.7691	1.7691	7.4715	6.1422	6.1416
H12	2.7726	3.6458	2.1760	4.8879	1.0908	5.0673	3.0736	2.5221	5.3780	5.6586	1.7691		1.7642	6.1422	4.9559	4.6300
H13	2.7726	3.6458	2.1760	4.8880	1.0908	5.0666	2.5221	3.0736	5.6580	5.3793	1.7691	1.7642		6.1416	4.6300	4.9537
H14	4.5671	3.4372	5.9703	2.1748	6.3799	1.0920	6.5298	6.5304	2.4945	2.4945	7.4715	6.1422	6.1416		1.7691	1.7691
H15	3.6458	2.7726	4.8879	2.1760	5.0673	1.0908	5.3780	5.6586	3.0736	2.5221	6.1422	4.9559	4.6300	1.7691		1.7642
H16	3.6458	2.7726	4.8880	2.1760	5.0666	1.0908	5.6580	5.3793	2.5221	3.0736	6.1416	4.6300	4.9537	1.7691	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.118	C1	C3	C5	112.893
C1	C3	H7	109.202	C1	C3	H8	109.202
C2	C1	C3	179.118	C2	C4	C6	112.893
C2	C4	H9	109.202	C2	C4	H10	109.202
C3	C5	H11	110.628	C3	C5	H12	110.799
C3	C5	H13	110.799	C4	C6	H14	110.628
C4	C6	H15	110.799	C4	C6	H16	110.799
C5	C3	H7	109.615	C5	C3	H8	109.615
C6	C4	H9	109.615	C6	C4	H10	109.615
H7	C3	H8	106.086	H9	C4	H10	106.086
H11	C5	H12	108.287	H11	C5	H13	108.286
H12	C5	H13	107.941	H14	C6	H15	108.287
H14	C6	H16	108.286	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: B2PLYP=FULL/6-311G*

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 C6H10 (3-Hexyne)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)