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	hartrees
Energy at 0K	-232.244706
Energy at 298.15K	-232.253733
HF Energy	-231.688585
Nuclear repulsion energy	205.239067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3013	0.00
2	A	3164	3000	9.61
3	A	3116	2954	0.00
4	A	3091	2930	17.75
5	A	3080	2920	21.81
6	A	2271	2153	0.04
7	A	1606	1522	1.09
8	A	1598	1515	0.00
9	A	1580	1498	4.53
10	A	1492	1414	5.38
11	A	1407	1334	0.36
12	A	1357	1287	0.00
13	A	1160	1100	0.00
14	A	1138	1079	0.36
15	A	978	927	0.42
16	A	817	775	0.00
17	A	676	641	0.33
18	A	430	408	5.79
19	A	364	345	0.00
20	A	219	207	0.00
21	A	85	81	1.78
22	A	2	2	0.00
23	B	3179	3013	46.20
24	B	3164	2999	45.17
25	B	3116	2954	16.79
26	B	3091	2930	22.32
27	B	3080	2920	14.86
28	B	1605	1521	4.26
29	B	1599	1516	10.94
30	B	1578	1496	0.28
31	B	1491	1413	0.00
32	B	1397	1324	25.41
33	B	1361	1290	0.48
34	B	1177	1116	0.72
35	B	1169	1108	15.12
36	B	1089	1033	0.40
37	B	918	871	0.00
38	B	824	782	5.95
39	B	524	497	1.74
40	B	301	285	3.35
41	B	189	179	0.09
42	B	150	142	4.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.612	-0.582
C2	0.000	-0.612	-0.582
C3	-0.000	2.095	-0.563
C4	0.000	-2.095	-0.563
C5	-0.000	2.657	0.890
C6	0.000	-2.657	0.890
H7	0.884	2.468	-1.096
H8	-0.884	2.468	-1.096
H9	-0.884	-2.468	-1.096
H10	0.884	-2.468	-1.096
H11	-0.000	3.752	0.873
H12	-0.889	2.311	1.425
H13	0.889	2.311	1.425
H14	0.000	-3.752	0.873
H15	0.889	-2.311	1.425
H16	-0.889	-2.311	1.425

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2249	1.4830	2.7079	2.5190	3.5852	2.1189	2.1189	3.2459	3.2462	3.4604	2.7760	2.7761	4.6006	3.6563	3.6562
C2	1.2249		2.7079	1.4830	3.5852	2.5190	3.2459	3.2462	2.1189	2.1189	4.6006	3.6563	3.6562	3.4604	2.7760	2.7761
C3	1.4830	2.7079		4.1907	1.5572	4.9689	1.0978	1.0978	4.6790	4.6791	2.1921	2.1883	2.1884	6.0210	4.9152	4.9152
C4	2.7079	1.4830	4.1907		4.9689	1.5572	4.6790	4.6791	1.0978	1.0978	6.0210	4.9152	4.9152	2.1921	2.1883	2.1884
C5	2.5190	3.5852	1.5572	4.9689		5.3130	2.1817	2.1817	5.5667	5.5669	1.0955	1.0936	1.0936	6.4085	5.0749	5.0748
C6	3.5852	2.5190	4.9689	1.5572	5.3130		5.5667	5.5669	2.1817	2.1817	6.4085	5.0749	5.0748	1.0955	1.0936	1.0936
H7	2.1189	3.2459	1.0978	4.6790	2.1817	5.5667		1.7685	5.2438	4.9367	2.5111	3.0861	2.5260	6.5840	5.4036	5.6870
H8	2.1189	3.2462	1.0978	4.6791	2.1817	5.5669	1.7685		4.9367	5.2440	2.5110	2.5261	3.0861	6.5841	5.6872	5.4037
H9	3.2459	2.1189	4.6790	1.0978	5.5667	2.1817	5.2438	4.9367		1.7685	6.5840	5.4036	5.6870	2.5111	3.0861	2.5260
H10	3.2462	2.1189	4.6791	1.0978	5.5669	2.1817	4.9367	5.2440	1.7685		6.5841	5.6872	5.4037	2.5110	2.5261	3.0861
H11	3.4604	4.6006	2.1921	6.0210	1.0955	6.4085	2.5111	2.5110	6.5840	6.5841		1.7807	1.7807	7.5039	6.1527	6.1527
H12	2.7760	3.6563	2.1883	4.9152	1.0936	5.0749	3.0861	2.5261	5.4036	5.6872	1.7807		1.7775	6.1527	4.9523	4.6222
H13	2.7761	3.6562	2.1884	4.9152	1.0936	5.0748	2.5260	3.0861	5.6870	5.4037	1.7807	1.7775		6.1527	4.6222	4.9522
H14	4.6006	3.4604	6.0210	2.1921	6.4085	1.0955	6.5840	6.5841	2.5111	2.5110	7.5039	6.1527	6.1527		1.7807	1.7807
H15	3.6563	2.7760	4.9152	2.1883	5.0749	1.0936	5.4036	5.6872	3.0861	2.5261	6.1527	4.9523	4.6222	1.7807		1.7775
H16	3.6562	2.7761	4.9152	2.1884	5.0748	1.0936	5.6870	5.4037	2.5260	3.0861	6.1527	4.6222	4.9522	1.7807	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.241	C1	C3	C5	111.881
C1	C3	H7	109.471	C1	C3	H8	109.469
C2	C1	C3	179.241	C2	C4	C6	111.881
C2	C4	H9	109.471	C2	C4	H10	109.469
C3	C5	H11	110.239	C3	C5	H12	110.057
C3	C5	H13	110.057	C4	C6	H14	110.239
C4	C6	H15	110.057	C4	C6	H16	110.057
C5	C3	H7	109.299	C5	C3	H8	109.299
C6	C4	H9	109.299	C6	C4	H10	109.299
H7	C3	H8	107.311	H9	C4	H10	107.311
H11	C5	H12	108.866	H11	C5	H13	108.866
H12	C5	H13	108.719	H14	C6	H15	108.866
H14	C6	H16	108.866	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

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