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	hartrees
Energy at 0K	-38.673615
Energy at 298.15K	-38.682719
Nuclear repulsion energy	112.170017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	2974	33.08
2	A	3279	2944	88.72
3	A	3239	2908	65.61
4	A	3237	2907	3.68
5	A	3236	2906	71.26
6	A	3208	2881	55.67
7	A	2549	2289	0.30
8	A	1633	1467	3.75
9	A	1619	1454	0.43
10	A	1613	1448	2.40
11	A	1611	1447	6.61
12	A	1556	1398	0.11
13	A	1544	1386	13.19
14	A	1520	1365	3.11
15	A	1412	1268	20.86
16	A	1207	1084	5.55
17	A	1199	1077	0.17
18	A	1146	1029	0.02
19	A	1111	998	2.36
20	A	958	860	2.03
21	A	796	715	0.09
22	A	538	483	1.53
23	A	352	316	0.24
24	A	287	258	9.10
25	A	100	90	2.03
26	A	3312	2974	34.57
27	A	3299	2963	153.30
28	A	3276	2942	9.89
29	A	3262	2929	4.65
30	A	1626	1460	6.04
31	A	1611	1447	6.07
32	A	1435	1288	0.01
33	A	1365	1226	0.00
34	A	1201	1079	0.03
35	A	1140	1024	0.01
36	A	918	824	0.27
37	A	779	699	1.19
38	A	374	336	0.13
39	A	257	231	0.08
40	A	227	204	11.67
41	A	91	82	0.66
42	A	10	9	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.295	-2.772	0.000
C2	-1.883	2.848	0.000
C3	0.980	-0.238	0.000
C4	0.000	0.886	0.000
C5	0.280	-1.614	0.000
C6	-0.859	1.762	0.000
H7	0.787	-3.737	0.000
H8	-2.886	2.423	0.000
H9	1.938	-2.731	0.883
H10	1.938	-2.731	-0.883
H11	-0.367	-1.684	-0.876
H12	-0.367	-1.684	0.876
H13	1.621	-0.146	-0.877
H14	1.621	-0.146	0.877
H15	-1.770	3.473	0.885
H16	-1.770	3.473	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4564	2.5529	3.8802	1.5396	5.0194	1.0911	6.6679	1.0927	1.0927	2.1705	2.1705	2.7876	2.7876	7.0128	7.0128
C2	6.4564		4.2100	2.7196	4.9591	1.4927	7.1065	1.0895	6.8201	6.8201	4.8590	4.8590	4.6917	4.6917	1.0895	1.0895
C3	2.5529	4.2100		1.4916	1.5436	2.7174	3.5043	4.6931	2.8130	2.8130	2.1613	2.1613	1.0902	1.0902	4.7036	4.7036
C4	3.8802	2.7196	1.4916		2.5158	1.2270	4.6899	3.2693	4.1978	4.1978	2.7399	2.7399	2.1123	2.1123	3.2575	3.2575
C5	1.5396	4.9591	1.5436	2.5158		3.5630	2.1830	5.1301	2.1855	2.1855	1.0908	1.0908	2.1734	2.1734	5.5560	5.5560
C6	5.0194	1.4927	2.7174	1.2270	3.5630		5.7403	2.1314	5.3660	5.3660	3.5894	3.5894	3.2498	3.2498	2.1313	2.1313
H7	1.0911	7.1065	3.5043	4.6899	2.1830	5.7403		7.1719	1.7649	1.7649	2.5127	2.5127	3.7899	3.7899	7.7018	7.7018
H8	6.6679	1.0895	4.6931	3.2693	5.1301	2.1314	7.1719		7.1143	7.1143	4.8968	4.8968	5.2610	5.2610	1.7699	1.7699
H9	1.0927	6.8201	2.8130	4.1978	2.1855	5.3660	1.7649	7.1143		1.7653	3.0822	2.5315	3.1437	2.6051	7.2285	7.4415
H10	1.0927	6.8201	2.8130	4.1978	2.1855	5.3660	1.7649	7.1143	1.7653		2.5315	3.0822	2.6051	3.1437	7.4415	7.2285
H11	2.1705	4.8590	2.1613	2.7399	1.0908	3.5894	2.5127	4.8968	3.0822	2.5315		1.7513	2.5136	3.0643	5.6277	5.3451
H12	2.1705	4.8590	2.1613	2.7399	1.0908	3.5894	2.5127	4.8968	2.5315	3.0822	1.7513		3.0643	2.5136	5.3451	5.6277
H13	2.7876	4.6917	1.0902	2.1123	2.1734	3.2498	3.7899	5.2610	3.1437	2.6051	2.5136	3.0643		1.7540	5.2635	4.9597
H14	2.7876	4.6917	1.0902	2.1123	2.1734	3.2498	3.7899	5.2610	2.6051	3.1437	3.0643	2.5136	1.7540		4.9597	5.2635
H15	7.0128	1.0895	4.7036	3.2575	5.5560	2.1313	7.7018	1.7699	7.2285	7.4415	5.6277	5.3451	5.2635	4.9597		1.7704
H16	7.0128	1.0895	4.7036	3.2575	5.5560	2.1313	7.7018	1.7699	7.4415	7.2285	5.3451	5.6277	4.9597	5.2635	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.783	C1	C5	H11	110.034
C1	C5	H12	110.034	C2	C6	C4	178.820
C3	C4	C6	176.618	C3	C5	H11	109.035
C3	C5	H12	109.035	C4	C3	C5	111.953
C4	C3	H13	108.810	C4	C3	H14	108.810
C5	C1	H7	111.008	C5	C1	H9	111.117
C5	C1	H10	111.117	C5	C3	H13	110.016
C5	C3	H14	110.016	C6	C2	H8	110.280
C6	C2	H15	110.281	C6	C2	H16	110.281
H7	C1	H9	107.842	H7	C1	H10	107.842
H8	C2	H15	108.633	H8	C2	H16	108.633
H9	C1	H10	107.760	H11	C5	H12	106.784
H13	C3	H14	107.102	H15	C2	H16	108.683

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

using model chemistry: HF/CEP-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
1	C	-0.267
2	C	0.315
3	C	0.626
4	C	-0.779
5	C	-0.212
6	C	-0.762
7	H	0.153
8	H	0.120
9	H	0.085
10	H	0.085
11	H	0.098
12	H	0.098
13	H	0.098
14	H	0.098
15	H	0.122
16	H	0.122

	x	y	z
x	9.187	-2.956	0.000
y	-2.956	10.885	0.000
z	0.000	0.000	6.441

<r²>	239.355
(<r²>)^1/2	15.471

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

using model chemistry: HF/CEP-31G*

States and conformations

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