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	hartrees
Energy at 0K	-233.068982
Energy at 298.15K
HF Energy	-233.068982
Nuclear repulsion energy	207.371557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	2932	16.82
2	A'	3218	2917	57.65
3	A'	3175	2878	38.32
4	A'	3173	2876	46.54
5	A'	3166	2870	12.88
6	A'	3154	2858	30.32
7	A'	2532	2295	0.02
8	A'	1627	1475	5.18
9	A'	1610	1459	0.58
10	A'	1602	1452	2.17
11	A'	1600	1450	7.06
12	A'	1539	1395	1.03
13	A'	1538	1394	4.97
14	A'	1517	1375	2.84
15	A'	1421	1288	13.99
16	A'	1208	1095	2.31
17	A'	1198	1086	0.02
18	A'	1153	1045	0.00
19	A'	1101	998	1.68
20	A'	955	866	2.32
21	A'	805	730	0.22
22	A'	562	509	0.96
23	A'	371	336	1.18
24	A'	307	279	7.26
25	A'	111	100	2.14
26	A"	3235	2932	16.64
27	A"	3223	2921	100.23
28	A"	3198	2899	0.18
29	A"	3183	2885	1.22
30	A"	1614	1463	6.26
31	A"	1600	1450	6.76
32	A"	1432	1298	0.07
33	A"	1367	1239	0.01
34	A"	1223	1109	0.11
35	A"	1153	1045	0.00
36	A"	943	855	0.45
37	A"	797	722	1.30
38	A"	478	433	0.00
39	A"	256	232	0.35
40	A"	236	214	10.62
41	A"	88	80	0.38
42	A"	15i	14i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.193	-2.827	0.000
C2	-1.701	2.855	0.000
C3	0.925	-0.302	0.000
C4	0.000	0.837	0.000
C5	0.214	-1.660	0.000
C6	-0.758	1.735	0.000
H7	0.670	-3.775	0.000
H8	-2.723	2.497	0.000
H9	1.833	-2.803	0.875
H10	1.833	-2.803	-0.875
H11	-0.433	-1.718	-0.868
H12	-0.433	-1.718	0.868
H13	1.571	-0.229	-0.868
H14	1.571	-0.229	0.868
H15	-1.562	3.475	0.876
H16	-1.562	3.475	-0.876

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3761	2.5391	3.8527	1.5234	4.9617	1.0830	6.6084	1.0842	1.0842	2.1504	2.1504	2.7649	2.7649	6.9331	6.9331
C2	6.3761		4.1062	2.6394	4.9038	1.4636	7.0412	1.0824	6.7279	6.7279	4.8245	4.8245	4.5792	4.5792	1.0821	1.0821
C3	2.5391	4.1062		1.4669	1.5332	2.6426	3.4827	4.5976	2.8011	2.8011	2.1456	2.1456	1.0844	1.0844	4.6061	4.6061
C4	3.8527	2.6394	1.4669		2.5057	1.1758	4.6603	3.1888	4.1680	4.1680	2.7329	2.7329	2.0873	2.0873	3.1886	3.1886
C5	1.5234	4.9038	1.5332	2.5057		3.5314	2.1640	5.0890	2.1666	2.1666	1.0837	1.0837	2.1548	2.1548	5.5033	5.5033
C6	4.9617	1.4636	2.6426	1.1758	3.5314		5.6925	2.1067	5.2986	5.2986	3.5758	3.5758	3.1681	3.1681	2.1070	2.1070
H7	1.0830	7.0412	3.4827	4.6603	2.1640	5.6925		7.1308	1.7498	1.7498	2.4900	2.4900	3.7604	3.7604	7.6364	7.6364
H8	6.6084	1.0824	4.5976	3.1888	5.0890	2.1067	7.1308		7.0431	7.0431	4.8749	4.8749	5.1591	5.1591	1.7525	1.7525
H9	1.0842	6.7279	2.8011	4.1680	2.1666	5.2986	1.7498	7.0431		1.7501	3.0572	2.5117	3.1199	2.5874	7.1371	7.3487
H10	1.0842	6.7279	2.8011	4.1680	2.1666	5.2986	1.7498	7.0431	1.7501		2.5117	3.0572	2.5874	3.1199	7.3487	7.1371
H11	2.1504	4.8245	2.1456	2.7329	1.0837	3.5758	2.4900	4.8749	3.0572	2.5117		1.7359	2.4964	3.0408	5.5935	5.3148
H12	2.1504	4.8245	2.1456	2.7329	1.0837	3.5758	2.4900	4.8749	2.5117	3.0572	1.7359		3.0408	2.4964	5.3148	5.5935
H13	2.7649	4.5792	1.0844	2.0873	2.1548	3.1681	3.7604	5.1591	3.1199	2.5874	2.4964	3.0408		1.7364	5.1550	4.8511
H14	2.7649	4.5792	1.0844	2.0873	2.1548	3.1681	3.7604	5.1591	2.5874	3.1199	3.0408	2.4964	1.7364		4.8511	5.1550
H15	6.9331	1.0821	4.6061	3.1886	5.5033	2.1070	7.6364	1.7525	7.1371	7.3487	5.5935	5.3148	5.1550	4.8511		1.7513
H16	6.9331	1.0821	4.6061	3.1886	5.5033	2.1070	7.6364	1.7525	7.3487	7.1371	5.3148	5.5935	4.8511	5.1550	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.337	C1	C5	H11	110.000
C1	C5	H12	110.000	C2	C6	C4	179.935
C3	C4	C6	178.931	C3	C5	H11	108.941
C3	C5	H12	108.941	C4	C3	C5	113.250
C4	C3	H13	108.869	C4	C3	H14	108.869
C5	C1	H7	111.128	C5	C1	H9	111.268
C5	C1	H10	111.268	C5	C3	H13	109.621
C5	C3	H14	109.621	C6	C2	H8	110.786
C6	C2	H15	110.829	C6	C2	H16	110.829
H7	C1	H9	107.687	H7	C1	H10	107.687
H8	C2	H15	108.125	H8	C2	H16	108.125
H9	C1	H10	107.624	H11	C5	H12	106.438
H13	C3	H14	106.376	H15	C2	H16	108.034

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

using model chemistry: HF/Def2TZVPP

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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Number	Element	Mulliken
1	C	-0.203
2	C	-0.274
3	C	-0.296
4	C	0.014
5	C	0.038
6	C	0.062
7	H	0.063
8	H	0.091
9	H	0.050
10	H	0.050
11	H	0.037
12	H	0.037
13	H	0.074
14	H	0.074
15	H	0.092
16	H	0.092

	x	y	z	Total
	-0.122	-0.110	0.000	0.164
CHELPG
AIM
ESP

	x	y	z
x	9.934	-2.593	0.000
y	-2.593	12.434	0.000
z	0.000	0.000	7.910

<r²>	292.333
(<r²>)^1/2	17.098

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

using model chemistry: HF/Def2TZVPP

States and conformations

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