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	hartrees
Energy at 0K	-231.692497
Energy at 298.15K	-231.702946
Nuclear repulsion energy	206.775290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	2939	45.04
2	A	3256	2939	11.55
3	A	3221	2907	19.69
4	A	3201	2890	21.80
5	A	3198	2886	22.41
6	A	3192	2881	21.65
7	A	2560	2311	0.05
8	A	1674	1511	6.36
9	A	1660	1498	1.53
10	A	1659	1498	8.20
11	A	1645	1485	1.93
12	A	1586	1432	0.26
13	A	1575	1421	5.90
14	A	1510	1363	2.15
15	A	1455	1313	3.83
16	A	1220	1101	9.78
17	A	1206	1088	2.22
18	A	1184	1069	6.50
19	A	1063	959	2.05
20	A	951	858	3.97
21	A	806	727	0.25
22	A	628	567	0.30
23	A	387	350	3.25
24	A	323	292	6.35
25	A	116	105	2.34
26	A	3273	2954	62.59
27	A	3256	2939	14.21
28	A	3240	2925	2.67
29	A	3229	2914	5.90
30	A	1673	1510	8.70
31	A	1659	1498	7.29
32	A	1466	1323	0.10
33	A	1407	1270	0.03
34	A	1257	1135	0.17
35	A	1206	1088	1.89
36	A	977	881	0.58
37	A	814	734	4.07
38	A	574	518	0.05
39	A	253	228	2.82
40	A	248	223	8.84
41	A	90	81	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.207	-2.835	0.000
C2	-1.718	2.858	0.000
C3	0.941	-0.296	0.000
C4	0.000	0.832	0.000
C5	0.210	-1.661	0.000
C6	-0.769	1.740	0.000
H7	0.683	-3.784	0.000
H8	-2.739	2.492	0.000
H9	1.842	-2.799	0.879
H10	1.842	-2.799	-0.879
H11	-0.427	-1.716	-0.874
H12	-0.427	-1.716	0.874
H13	1.579	-0.231	-0.876
H14	1.579	-0.231	0.876
H15	-1.578	3.477	0.879
H16	-1.578	3.477	-0.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4003	2.5523	3.8603	1.5403	4.9827	1.0841	6.6287	1.0850	1.0850	2.1649	2.1649	2.7723	2.7723	6.9549	6.9549
C2	6.4003		4.1256	2.6564	4.9128	1.4670	7.0624	1.0844	6.7421	6.7421	4.8326	4.8326	4.6024	4.6024	1.0844	1.0844
C3	2.5523	4.1256		1.4692	1.5478	2.6586	3.4969	4.6167	2.8020	2.8020	2.1572	2.1572	1.0858	1.0858	4.6216	4.6216
C4	3.8603	2.6564	1.4692		2.5015	1.1895	4.6660	3.2025	4.1659	4.1659	2.7278	2.7278	2.0956	2.0956	3.2033	3.2033
C5	1.5403	4.9128	1.5478	2.5015		3.5382	2.1751	5.0929	2.1756	2.1756	1.0835	1.0835	2.1648	2.1648	5.5107	5.5107
C6	4.9827	1.4670	2.6586	1.1895	3.5382		5.7108	2.1086	5.3097	5.3097	3.5809	3.5809	3.1882	3.1882	2.1089	2.1089
H7	1.0841	7.0624	3.4969	4.6660	2.1751	5.7108		7.1477	1.7564	1.7564	2.5044	2.5044	3.7674	3.7674	7.6555	7.6555
H8	6.6287	1.0844	4.6167	3.2025	5.0929	2.1086	7.1477		7.0537	7.0537	4.8799	4.8799	5.1795	5.1795	1.7581	1.7581
H9	1.0850	6.7421	2.8020	4.1659	2.1756	5.3097	1.7564	7.0537		1.7581	3.0657	2.5148	3.1220	2.5821	7.1482	7.3613
H10	1.0850	6.7421	2.8020	4.1659	2.1756	5.3097	1.7564	7.0537	1.7581		2.5148	3.0657	2.5821	3.1220	7.3613	7.1482
H11	2.1649	4.8326	2.1572	2.7278	1.0835	3.5809	2.5044	4.8799	3.0657	2.5148		1.7486	2.4968	3.0491	5.6010	5.3194
H12	2.1649	4.8326	2.1572	2.7278	1.0835	3.5809	2.5044	4.8799	2.5148	3.0657	1.7486		3.0491	2.4968	5.3194	5.6010
H13	2.7723	4.6024	1.0858	2.0956	2.1648	3.1882	3.7674	5.1795	3.1220	2.5821	2.4968	3.0491		1.7516	5.1770	4.8704
H14	2.7723	4.6024	1.0858	2.0956	2.1648	3.1882	3.7674	5.1795	2.5821	3.1220	3.0491	2.4968	1.7516		4.8704	5.1770
H15	6.9549	1.0844	4.6216	3.2033	5.5107	2.1089	7.6555	1.7581	7.1482	7.3613	5.6010	5.3194	5.1770	4.8704		1.7582
H16	6.9549	1.0844	4.6216	3.2033	5.5107	2.1089	7.6555	1.7581	7.3613	7.1482	5.3194	5.6010	4.8704	5.1770	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.485	C1	C5	H11	109.981
C1	C5	H12	109.981	C2	C6	C4	179.964
C3	C4	C6	179.545	C3	C5	H11	108.852
C3	C5	H12	108.852	C4	C3	C5	111.993
C4	C3	H13	109.288	C4	C3	H14	109.288
C5	C1	H7	110.756	C5	C1	H9	110.742
C5	C1	H10	110.742	C5	C3	H13	109.316
C5	C3	H14	109.316	C6	C2	H8	110.577
C6	C2	H15	110.606	C6	C2	H16	110.606
H7	C1	H9	108.136	H7	C1	H10	108.136
H8	C2	H15	108.322	H8	C2	H16	108.322
H9	C1	H10	108.226	H11	C5	H12	107.595
H13	C3	H14	107.535	H15	C2	H16	108.326

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	-0.596	-0.310
2	C	-0.558	-0.001
3	C	-0.410	0.293
4	C	-0.123	-0.315
5	C	-0.403	0.103
6	C	-0.158	-0.092
7	H	0.205	0.089
8	H	0.239	0.047
9	H	0.200	0.067
10	H	0.200	0.067
11	H	0.220	-0.009
12	H	0.220	-0.009
13	H	0.241	-0.015
14	H	0.241	-0.015
15	H	0.239	0.050
16	H	0.239	0.050

	x	y	z	Total
	-0.134	-0.094	0.000	0.163
CHELPG	-0.105	-0.073	0.000	0.128
AIM
ESP

	x	y	z
x	8.192	-2.627	0.000
y	-2.627	10.343	0.000
z	0.000	0.000	6.210

<r²>	292.991
(<r²>)^1/2	17.117

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

using model chemistry: HF/3-21G*

States and conformations

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