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	hartrees
Energy at 0K	-232.234578
Energy at 298.15K	-232.243210
HF Energy	-231.688467
Nuclear repulsion energy	204.336525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3001	27.66
2	A	3142	2989	12.12
3	A	3100	2949	19.06
4	A	3079	2929	15.01
5	A	3078	2929	22.98
6	A	3067	2918	13.34
7	A	2276	2165	0.01
8	A	1606	1528	4.80
9	A	1592	1514	1.01
10	A	1590	1513	6.69
11	A	1575	1498	1.09
12	A	1497	1425	0.65
13	A	1492	1419	4.12
14	A	1424	1355	1.44
15	A	1366	1299	5.50
16	A	1151	1095	8.82
17	A	1127	1072	2.70
18	A	1114	1059	1.45
19	A	1024	975	1.08
20	A	897	854	3.49
21	A	744	707	0.32
22	A	445	424	2.62
23	A	323	308	0.50
24	A	213	203	4.68
25	A	92	87	1.64
26	A	3161	3007	50.41
27	A	3143	2990	11.87
28	A	3137	2984	0.15
29	A	3103	2952	6.68
30	A	1603	1525	7.23
31	A	1590	1513	5.89
32	A	1390	1322	0.11
33	A	1332	1267	0.17
34	A	1185	1127	0.75
35	A	1114	1059	2.09
36	A	924	879	0.52
37	A	768	731	3.63
38	A	280	267	0.49
39	A	245	233	0.02
40	A	198	188	8.09
41	A	82	78	0.49
42	A	7	6	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.255	-2.847	0.000
C2	-1.781	2.873	0.000
C3	0.958	-0.296	0.000
C4	0.000	0.835	0.000
C5	0.238	-1.678	0.000
C6	-0.805	1.757	0.000
H7	0.735	-3.812	0.000
H8	-2.808	2.491	0.000
H9	1.894	-2.798	0.889
H10	1.894	-2.798	-0.889
H11	-0.406	-1.740	-0.885
H12	-0.406	-1.740	0.885
H13	1.606	-0.235	-0.885
H14	1.606	-0.235	0.885
H15	-1.650	3.503	0.888
H16	-1.650	3.503	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4757	2.5681	3.8901	1.5495	5.0442	1.0953	6.7082	1.0960	1.0960	2.1831	2.1831	2.7805	2.7805	7.0390	7.0390
C2	6.4757		4.1886	2.7064	4.9786	1.4820	7.1426	1.0963	6.8159	6.8159	4.8941	4.8941	4.6813	4.6813	1.0963	1.0963
C3	2.5681	4.1886		1.4823	1.5579	2.7066	3.5223	4.6851	2.8153	2.8153	2.1737	2.1737	1.0991	1.0991	4.6929	4.6929
C4	3.8901	2.7064	1.4823		2.5242	1.2244	4.7045	3.2599	4.1925	4.1925	2.7525	2.7525	2.1233	2.1233	3.2601	3.2601
C5	1.5495	4.9786	1.5579	2.5242		3.5900	2.1910	5.1629	2.1880	2.1880	1.0958	1.0958	2.1768	2.1768	5.5850	5.5850
C6	5.0442	1.4820	2.7066	1.2244	3.5900		5.7780	2.1327	5.3691	5.3691	3.6291	3.6291	3.2509	3.2509	2.1329	2.1329
H7	1.0953	7.1426	3.5223	4.7045	2.1910	5.7780		7.2303	1.7773	1.7773	2.5254	2.5254	3.7862	3.7862	7.7447	7.7447
H8	6.7082	1.0963	4.6851	3.2599	5.1629	2.1327	7.2303		7.1324	7.1324	4.9448	4.9448	5.2630	5.2630	1.7758	1.7758
H9	1.0960	6.8159	2.8153	4.1925	2.1880	5.3691	1.7773	7.1324		1.7780	3.0909	2.5313	3.1308	2.5794	7.2293	7.4444
H10	1.0960	6.8159	2.8153	4.1925	2.1880	5.3691	1.7773	7.1324	1.7780		2.5313	3.0909	2.5794	3.1308	7.4444	7.2293
H11	2.1831	4.8941	2.1737	2.7525	1.0958	3.6291	2.5254	4.9448	3.0909	2.5313		1.7695	2.5123	3.0733	5.6723	5.3882
H12	2.1831	4.8941	2.1737	2.7525	1.0958	3.6291	2.5254	4.9448	2.5313	3.0909	1.7695		3.0733	2.5123	5.3882	5.6723
H13	2.7805	4.6813	1.0991	2.1233	2.1768	3.2509	3.7862	5.2630	3.1308	2.5794	2.5123	3.0733		1.7707	5.2649	4.9572
H14	2.7805	4.6813	1.0991	2.1233	2.1768	3.2509	3.7862	5.2630	2.5794	3.1308	3.0733	2.5123	1.7707		4.9572	5.2649
H15	7.0390	1.0963	4.6929	3.2601	5.5850	2.1329	7.7447	1.7758	7.2293	7.4444	5.6723	5.3882	5.2649	4.9572		1.7759
H16	7.0390	1.0963	4.6929	3.2601	5.5850	2.1329	7.7447	1.7758	7.4444	7.2293	5.3882	5.6723	4.9572	5.2649	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.465	C1	C5	H11	110.048
C1	C5	H12	110.048	C2	C6	C4	179.997
C3	C4	C6	179.113	C3	C5	H11	108.745
C3	C5	H12	108.745	C4	C3	C5	112.224
C4	C3	H13	109.789	C4	C3	H14	109.789
C5	C1	H7	110.694	C5	C1	H9	110.425
C5	C1	H10	110.425	C5	C3	H13	108.793
C5	C3	H14	108.793	C6	C2	H8	110.728
C6	C2	H15	110.744	C6	C2	H16	110.744
H7	C1	H9	108.404	H7	C1	H10	108.404
H8	C2	H15	108.171	H8	C2	H16	108.171
H9	C1	H10	108.417	H11	C5	H12	107.695
H13	C3	H14	107.321	H15	C2	H16	108.182

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: MP2/3-21G*

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 (2-Hexyne)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)