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	hartrees
Energy at 0K	-233.004086
Energy at 298.15K	-233.013395
Nuclear repulsion energy	206.464971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	2961	16.06
2	A	3232	2943	57.54
3	A	3181	2896	53.86
4	A	3180	2896	28.95
5	A	3175	2892	19.24
6	A	3159	2876	33.46
7	A	2534	2307	0.03
8	A	1607	1463	4.91
9	A	1589	1447	0.97
10	A	1583	1442	2.33
11	A	1580	1438	7.44
12	A	1525	1389	0.11
13	A	1520	1384	6.40
14	A	1502	1368	3.32
15	A	1403	1278	14.79
16	A	1212	1104	1.62
17	A	1195	1088	0.54
18	A	1137	1035	0.00
19	A	1109	1010	1.66
20	A	955	870	2.27
21	A	805	733	0.24
22	A	535	487	1.40
23	A	364	331	0.75
24	A	304	276	7.46
25	A	108	99	2.24
26	A	3251	2961	15.73
27	A	3237	2947	101.57
28	A	3213	2926	0.63
29	A	3199	2913	1.15
30	A	1593	1451	6.10
31	A	1579	1438	7.18
32	A	1420	1293	0.10
33	A	1353	1232	0.00
34	A	1210	1101	0.15
35	A	1136	1034	0.00
36	A	933	849	0.48
37	A	789	718	1.21
38	A	436	397	0.00
39	A	257	234	0.10
40	A	233	212	11.09
41	A	88	80	0.41
42	A	25	23	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.195	-2.840	0.000
C2	-1.705	2.881	0.000
C3	0.931	-0.312	0.000
C4	0.000	0.831	0.000
C5	0.216	-1.669	0.000
C6	-0.767	1.747	0.000
H7	0.662	-3.792	0.000
H8	-2.734	2.525	0.000
H9	1.838	-2.818	0.882
H10	1.838	-2.818	-0.882
H11	-0.433	-1.727	-0.875
H12	-0.433	-1.727	0.875
H13	1.578	-0.237	-0.876
H14	1.578	-0.237	0.876
H15	-1.556	3.500	0.883
H16	-1.556	3.500	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4139	2.5426	3.8613	1.5269	4.9896	1.0905	6.6500	1.0919	1.0919	2.1575	2.1575	2.7738	2.7738	6.9682	6.9682
C2	6.4139		4.1399	2.6657	4.9381	1.4710	7.0800	1.0892	6.7679	6.7679	4.8596	4.8596	4.6110	4.6110	1.0892	1.0892
C3	2.5426	4.1399		1.4743	1.5342	2.6690	3.4909	4.6348	2.8077	2.8077	2.1521	2.1521	1.0912	1.0912	4.6368	4.6368
C4	3.8613	2.6657	1.4743		2.5093	1.1947	4.6706	3.2162	4.1803	4.1803	2.7386	2.7386	2.0971	2.0971	3.2135	3.2135
C5	1.5269	4.9381	1.5342	2.5093		3.5545	2.1698	5.1271	2.1749	2.1749	1.0910	1.0910	2.1618	2.1618	5.5353	5.5353
C6	4.9896	1.4710	2.6690	1.1947	3.5545		5.7207	2.1152	5.3298	5.3298	3.5985	3.5985	3.1941	3.1941	2.1158	2.1158
H7	1.0905	7.0800	3.4909	4.6706	2.1698	5.7207		7.1720	1.7630	1.7630	2.4958	2.4958	3.7745	3.7745	7.6735	7.6735
H8	6.6500	1.0892	4.6348	3.2162	5.1271	2.1152	7.1720		7.0872	7.0872	4.9133	4.9133	5.1950	5.1950	1.7661	1.7661
H9	1.0919	6.7679	2.8077	4.1803	2.1749	5.3298	1.7630	7.0872		1.7647	3.0716	2.5192	3.1342	2.5947	7.1725	7.3866
H10	1.0919	6.7679	2.8077	4.1803	2.1749	5.3298	1.7630	7.0872	1.7647		2.5192	3.0716	2.5947	3.1342	7.3866	7.1725
H11	2.1575	4.8596	2.1521	2.7386	1.0910	3.5985	2.4958	4.9133	3.0716	2.5192		1.7501	2.5034	3.0548	5.6287	5.3470
H12	2.1575	4.8596	2.1521	2.7386	1.0910	3.5985	2.4958	4.9133	2.5192	3.0716	1.7501		3.0548	2.5034	5.3470	5.6287
H13	2.7738	4.6110	1.0912	2.0971	2.1618	3.1941	3.7745	5.1950	3.1342	2.5947	2.5034	3.0548		1.7512	5.1850	4.8776
H14	2.7738	4.6110	1.0912	2.0971	2.1618	3.1941	3.7745	5.1950	2.5947	3.1342	3.0548	2.5034	1.7512		4.8776	5.1850
H15	6.9682	1.0892	4.6368	3.2135	5.5353	2.1158	7.6735	1.7661	7.1725	7.3866	5.6287	5.3470	5.1850	4.8776		1.7666
H16	6.9682	1.0892	4.6368	3.2135	5.5353	2.1158	7.6735	1.7661	7.3866	7.1725	5.3470	5.6287	4.8776	5.1850	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.321	C1	C5	H11	109.884
C1	C5	H12	109.884	C2	C6	C4	179.653
C3	C4	C6	179.226	C3	C5	H11	108.961
C3	C5	H12	108.961	C4	C3	C5	113.023
C4	C3	H13	108.734	C4	C3	H14	108.734
C5	C1	H7	110.890	C5	C1	H9	111.214
C5	C1	H10	111.214	C5	C3	H13	109.709
C5	C3	H14	109.709	C6	C2	H8	110.534
C6	C2	H15	110.586	C6	C2	H16	110.586
H7	C1	H9	107.770	H7	C1	H10	107.770
H8	C2	H15	108.338	H8	C2	H16	108.338
H9	C1	H10	107.824	H11	C5	H12	106.660
H13	C3	H14	106.731	H15	C2	H16	108.380

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

using model chemistry: HF/aug-cc-pVDZ

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	0.485
2	C	0.147
3	C	-0.081
4	C	0.193
5	C	0.315
6	C	-0.950
7	H	-0.067
8	H	0.110
9	H	-0.076
10	H	-0.076
11	H	-0.174
12	H	-0.174
13	H	0.050
14	H	0.050
15	H	0.124
16	H	0.124

	x	y	z	Total
	-0.120	-0.113	0.000	0.165
CHELPG
AIM
ESP

<r²>	294.513
(<r²>)^1/2	17.161

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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