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	hartrees
Energy at 0K	-234.355843
Energy at 298.15K
HF Energy	-234.068532
Nuclear repulsion energy	206.698716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3169	0.00
2	A	3160	3160	10.41
3	A	3104	3104	0.00
4	A	3081	3081	30.74
5	A	3068	3068	30.79
6	A	2318	2318	0.00
7	A	1532	1532	1.28
8	A	1521	1521	0.00
9	A	1508	1508	3.90
10	A	1436	1436	4.38
11	A	1372	1372	0.01
12	A	1301	1301	0.00
13	A	1109	1109	0.00
14	A	1107	1107	1.44
15	A	1005	1005	0.22
16	A	794	794	0.00
17	A	699	699	0.20
18	A	426	426	8.26
19	A	354	354	0.00
20	A	223	223	0.00
21	A	89	89	2.27
22	A	15i	15i	0.00
23	B	3169	3169	57.31
24	B	3160	3160	62.79
25	B	3103	3103	17.78
26	B	3080	3080	36.71
27	B	3069	3069	33.45
28	B	1531	1531	4.56
29	B	1522	1522	15.02
30	B	1507	1507	1.44
31	B	1436	1436	0.17
32	B	1374	1374	39.60
33	B	1305	1305	0.01
34	B	1174	1174	0.13
35	B	1130	1130	0.76
36	B	1092	1092	3.15
37	B	938	938	0.16
38	B	798	798	2.13
39	B	535	535	0.81
40	B	291	291	4.47
41	B	205	205	0.02
42	B	156	156	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	-0.567
C2	-0.000	-0.609	-0.567
C3	0.000	2.075	-0.550
C4	-0.000	-2.075	-0.550
C5	-0.000	2.659	0.870
C6	0.000	-2.659	0.870
H7	0.876	2.440	-1.096
H8	-0.876	2.440	-1.096
H9	-0.876	-2.440	-1.096
H10	0.876	-2.440	-1.096
H11	-0.000	3.750	0.833
H12	-0.884	2.333	1.421
H13	0.882	2.333	1.422
H14	0.000	-3.750	0.833
H15	0.884	-2.333	1.421
H16	-0.882	-2.333	1.422

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2173	1.4663	2.6835	2.5035	3.5693	2.0976	2.0976	3.2156	3.2156	3.4391	2.7760	2.7761	4.5779	3.6587	3.6587
C2	1.2173		2.6835	1.4663	3.5693	2.5035	3.2156	3.2156	2.0976	2.0976	4.5779	3.6587	3.6587	3.4391	2.7760	2.7761
C3	1.4663	2.6835		4.1497	1.5358	4.9421	1.0944	1.0944	4.6311	4.6311	2.1724	2.1761	2.1761	5.9869	4.9087	4.9088
C4	2.6835	1.4663	4.1497		4.9421	1.5358	4.6311	4.6311	1.0944	1.0944	5.9869	4.9087	4.9088	2.1724	2.1761	2.1761
C5	2.5035	3.5693	1.5358	4.9421		5.3174	2.1634	2.1634	5.5340	5.5343	1.0920	1.0910	1.0910	6.4089	5.0991	5.0988
C6	3.5693	2.5035	4.9421	1.5358	5.3174		5.5340	5.5343	2.1634	2.1634	6.4089	5.0991	5.0988	1.0920	1.0910	1.0910
H7	2.0976	3.2156	1.0944	4.6311	2.1634	5.5340		1.7515	5.1846	4.8796	2.4907	3.0730	2.5199	6.5422	5.3957	5.6753
H8	2.0976	3.2156	1.0944	4.6311	2.1634	5.5343	1.7515		4.8796	5.1843	2.4907	2.5200	3.0730	6.5424	5.6755	5.3963
H9	3.2156	2.0976	4.6311	1.0944	5.5340	2.1634	5.1846	4.8796		1.7515	6.5422	5.3957	5.6753	2.4907	3.0730	2.5199
H10	3.2156	2.0976	4.6311	1.0944	5.5343	2.1634	4.8796	5.1843	1.7515		6.5424	5.6755	5.3963	2.4907	2.5200	3.0730
H11	3.4391	4.5779	2.1724	5.9869	1.0920	6.4089	2.4907	2.4907	6.5422	6.5424		1.7707	1.7707	7.5002	6.1749	6.1747
H12	2.7760	3.6587	2.1761	4.9087	1.0910	5.0991	3.0730	2.5200	5.3957	5.6755	1.7707		1.7661	6.1749	4.9891	4.6656
H13	2.7761	3.6587	2.1761	4.9088	1.0910	5.0988	2.5199	3.0730	5.6753	5.3963	1.7707	1.7661		6.1747	4.6656	4.9883
H14	4.5779	3.4391	5.9869	2.1724	6.4089	1.0920	6.5422	6.5424	2.4907	2.4907	7.5002	6.1749	6.1747		1.7707	1.7707
H15	3.6587	2.7760	4.9087	2.1761	5.0991	1.0910	5.3957	5.6755	3.0730	2.5200	6.1749	4.9891	4.6656	1.7707		1.7661
H16	3.6587	2.7761	4.9088	2.1761	5.0988	1.0910	5.6753	5.3963	2.5199	3.0730	6.1747	4.6656	4.9883	1.7707	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.358	C1	C3	C5	112.986
C1	C3	H7	109.141	C1	C3	H8	109.140
C2	C1	C3	179.358	C2	C4	C6	112.986
C2	C4	H9	109.141	C2	C4	H10	109.140
C3	C5	H11	110.382	C3	C5	H12	110.736
C3	C5	H13	110.736	C4	C6	H14	110.382
C4	C6	H15	110.736	C4	C6	H16	110.736
C5	C3	H7	109.530	C5	C3	H8	109.531
C6	C4	H9	109.530	C6	C4	H10	109.531
H7	C3	H8	106.290	H9	C4	H10	106.290
H11	C5	H12	108.413	H11	C5	H13	108.413
H12	C5	H13	108.076	H14	C6	H15	108.413
H14	C6	H16	108.413	H15	C6	H15	0.000

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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=FULLultrafine/6-31+G**

States and conformations

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