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	hartrees
Energy at 0K	-232.889760
Energy at 298.15K	-232.899240
Nuclear repulsion energy	206.727772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	2943	23.25
2	A	3256	2940	51.86
3	A	3198	2888	32.36
4	A	3191	2881	31.55
5	A	3184	2875	66.99
6	A	3179	2870	6.08
7	A	2547	2299	0.02
8	A	1666	1504	6.81
9	A	1654	1493	1.71
10	A	1645	1485	1.36
11	A	1643	1483	7.87
12	A	1589	1435	0.68
13	A	1580	1426	4.61
14	A	1530	1381	2.40
15	A	1463	1321	6.06
16	A	1240	1120	11.71
17	A	1226	1107	0.80
18	A	1196	1080	0.76
19	A	1116	1008	2.08
20	A	972	878	3.72
21	A	824	744	0.36
22	A	605	546	0.57
23	A	387	350	2.38
24	A	321	290	6.98
25	A	115	104	2.21
26	A	3259	2942	44.52
27	A	3258	2942	77.72
28	A	3231	2917	1.60
29	A	3208	2897	5.44
30	A	1657	1496	8.25
31	A	1642	1483	7.73
32	A	1455	1313	0.02
33	A	1398	1262	0.03
34	A	1261	1138	0.03
35	A	1196	1080	0.75
36	A	980	885	0.58
37	A	824	744	2.62
38	A	540	487	0.05
39	A	249	225	4.23
40	A	241	218	7.07
41	A	88	79	0.34
42	A	4	3	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-2.841	0.000
C2	-1.697	2.879	0.000
C3	0.928	-0.309	0.000
C4	0.000	0.830	0.000
C5	0.210	-1.670	0.000
C6	-0.765	1.749	0.000
H7	0.670	-3.790	0.000
H8	-2.725	2.534	0.000
H9	1.834	-2.817	0.877
H10	1.834	-2.817	-0.877
H11	-0.435	-1.729	-0.870
H12	-0.435	-1.729	0.870
H13	1.575	-0.243	-0.870
H14	1.575	-0.243	0.870
H15	-1.555	3.501	0.876
H16	-1.555	3.501	-0.876

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4098	2.5464	3.8607	1.5298	4.9915	1.0841	6.6525	1.0853	1.0853	2.1563	2.1563	2.7663	2.7663	6.9678	6.9678
C2	6.4098		4.1299	2.6608	4.9330	1.4646	7.0769	1.0838	6.7589	6.7589	4.8566	4.8566	4.6060	4.6060	1.0838	1.0838
C3	2.5464	4.1299		1.4691	1.5389	2.6653	3.4908	4.6287	2.8071	2.8071	2.1523	2.1523	1.0864	1.0864	4.6311	4.6311
C4	3.8607	2.6608	1.4691		2.5090	1.1963	4.6684	3.2138	4.1751	4.1751	2.7379	2.7379	2.0952	2.0952	3.2124	3.2124
C5	1.5298	4.9330	1.5389	2.5090		3.5559	2.1692	5.1274	2.1725	2.1725	1.0850	1.0850	2.1579	2.1579	5.5338	5.5338
C6	4.9915	1.4646	2.6653	1.1963	3.5559		5.7224	2.1106	5.3269	5.3269	3.6008	3.6008	3.1946	3.1946	2.1117	2.1117
H7	1.0841	7.0769	3.4908	4.6684	2.1692	5.7224		7.1777	1.7521	1.7521	2.4953	2.4953	3.7626	3.7626	7.6731	7.6731
H8	6.6525	1.0838	4.6287	3.2138	5.1274	2.1106	7.1777		7.0840	7.0840	4.9168	4.9168	5.1923	5.1923	1.7523	1.7523
H9	1.0853	6.7589	2.8071	4.1751	2.1725	5.3269	1.7521	7.0840		1.7532	3.0632	2.5163	3.1213	2.5868	7.1693	7.3805
H10	1.0853	6.7589	2.8071	4.1751	2.1725	5.3269	1.7521	7.0840	1.7532		2.5163	3.0632	2.5868	3.1213	7.3805	7.1693
H11	2.1563	4.8566	2.1523	2.7379	1.0850	3.6008	2.4953	4.9168	3.0632	2.5163		1.7404	2.4999	3.0460	5.6265	5.3485
H12	2.1563	4.8566	2.1523	2.7379	1.0850	3.6008	2.4953	4.9168	2.5163	3.0632	1.7404		3.0460	2.4999	5.3485	5.6265
H13	2.7663	4.6060	1.0864	2.0952	2.1579	3.1946	3.7626	5.1923	3.1213	2.5868	2.4999	3.0460		1.7401	5.1832	4.8802
H14	2.7663	4.6060	1.0864	2.0952	2.1579	3.1946	3.7626	5.1923	2.5868	3.1213	3.0460	2.4999	1.7401		4.8802	5.1832
H15	6.9678	1.0838	4.6311	3.2124	5.5338	2.1117	7.6731	1.7523	7.1693	7.3805	5.6265	5.3485	5.1832	4.8802		1.7526
H16	6.9678	1.0838	4.6311	3.2124	5.5338	2.1117	7.6731	1.7523	7.3805	7.1693	5.3485	5.6265	4.8802	5.1832	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.153	C1	C5	H11	109.943
C1	C5	H12	109.943	C2	C6	C4	179.734
C3	C4	C6	179.391	C3	C5	H11	108.996
C3	C5	H12	108.996	C4	C3	C5	113.024
C4	C3	H13	109.234	C4	C3	H14	109.234
C5	C1	H7	111.024	C5	C1	H9	111.216
C5	C1	H10	111.216	C5	C3	H13	109.352
C5	C3	H14	109.352	C6	C2	H8	110.954
C6	C2	H15	111.037	C6	C2	H16	111.037
H7	C1	H9	107.732	H7	C1	H10	107.732
H8	C2	H15	107.884	H8	C2	H16	107.884
H9	C1	H10	107.754	H11	C5	H12	106.650
H13	C3	H14	106.430	H15	C2	H16	107.901

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

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.458	-0.211
2	C	-0.324	0.091
3	C	-0.155	0.349
4	C	-0.205	-0.314
5	C	-0.292	0.114
6	C	-0.285	-0.104
7	H	0.157	0.063
8	H	0.187	0.019
9	H	0.151	0.036
10	H	0.151	0.036
11	H	0.164	-0.026
12	H	0.164	-0.026
13	H	0.184	-0.037
14	H	0.184	-0.037
15	H	0.187	0.022
16	H	0.187	0.022

	x	y	z	Total
	-0.118	-0.071	0.000	0.138
CHELPG	-0.096	-0.053	0.000	0.110
AIM
ESP

	x	y	z
x	8.517	-2.590	0.000
y	-2.590	10.685	0.000
z	0.000	0.000	6.583

<r²>	294.068
(<r²>)^1/2	17.148

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

using model chemistry: HF/6-31G

States and conformations

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