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	hartrees
Energy at 0K	-233.424417
Energy at 298.15K	-233.433477
Nuclear repulsion energy	208.078381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3333	39.59
2	A'	3140	3005	39.34
3	A'	3055	2923	50.98
4	A'	3053	2921	29.82
5	A'	3039	2907	18.23
6	A'	3037	2906	7.65
7	A'	2113	2022	0.10
8	A'	1584	1515	5.51
9	A'	1572	1504	1.44
10	A'	1564	1496	0.50
11	A'	1556	1489	0.79
12	A'	1485	1421	2.98
13	A'	1438	1376	0.85
14	A'	1410	1349	3.05
15	A'	1334	1277	1.53
16	A'	1159	1109	4.44
17	A'	1092	1045	0.11
18	A'	1041	997	0.83
19	A'	949	908	0.34
20	A'	919	879	4.14
21	A'	565	540	60.96
22	A'	459	439	2.79
23	A'	391	374	0.09
24	A'	237	227	0.06
25	A'	98	93	0.01
26	A"	3139	3003	60.15
27	A"	3110	2975	46.52
28	A"	3078	2945	0.67
29	A"	3072	2939	8.84
30	A"	1573	1506	6.72
31	A"	1369	1309	0.10
32	A"	1359	1300	0.85
33	A"	1301	1244	0.06
34	A"	1177	1126	0.06
35	A"	980	938	0.21
36	A"	830	794	0.77
37	A"	755	722	2.14
38	A"	540	516	64.35
39	A"	253	242	0.00
40	A"	216	206	0.01
41	A"	112	107	0.00
42	A"	82	78	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.284	2.650	0.000
H2	2.281	3.112	0.000
H3	0.743	3.004	0.890
H4	0.743	3.004	-0.890
C5	1.384	1.107	0.000
H6	1.953	0.774	0.884
H7	1.953	0.774	-0.884
C8	0.000	0.419	0.000
H9	-0.573	0.740	0.885
H10	-0.573	0.740	-0.885
C11	0.109	-1.132	0.000
H12	0.690	-1.448	0.883
H13	0.690	-1.448	-0.883
C14	-2.336	-2.316	0.000
H15	-3.297	-2.783	0.000
C16	-1.211	-1.807	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0990	1.0997	1.0997	1.5457	2.1789	2.1789	2.5739	2.8070	2.8070	3.9596	4.2337	4.2337	6.1446	7.1068	5.1071
H2	1.0990		1.7797	1.7797	2.1964	2.5214	2.5214	3.5294	3.8153	3.8153	4.7672	4.9100	4.9100	7.1256	8.1163	6.0322
H3	1.0997	1.7797		1.7794	2.1909	2.5369	3.0957	2.8331	2.6191	3.1637	4.2775	4.4523	4.7923	6.2105	7.1142	5.2681
H4	1.0997	1.7797	1.7794		2.1909	3.0957	2.5369	2.8331	3.1637	2.6191	4.2775	4.7923	4.4523	6.2105	7.1142	5.2681
C5	1.5457	2.1964	2.1909	2.1909		1.1029	1.1029	1.5460	2.1792	2.1792	2.5764	2.7913	2.7913	5.0551	6.0872	3.9019
H6	2.1789	2.5214	2.5369	3.0957	1.1029		1.7688	2.1730	2.5260	3.0841	2.7950	2.5560	3.1076	5.3589	6.4031	4.1773
H7	2.1789	2.5214	3.0957	2.5369	1.1029	1.7688		2.1730	3.0841	2.5260	2.7950	3.1076	2.5560	5.3589	6.4031	4.1773
C8	2.5739	3.5294	2.8331	2.8331	1.5460	2.1730	2.1730		1.1019	1.1019	1.5545	2.1774	2.1774	3.5962	4.5964	2.5336
H9	2.8070	3.8153	2.6191	3.1637	2.1792	2.5260	3.0841	1.1019		1.7701	2.1796	2.5258	3.0832	3.6367	4.5407	2.7702
H10	2.8070	3.8153	3.1637	2.6191	2.1792	3.0841	2.5260	1.1019	1.7701		2.1796	3.0832	2.5258	3.6367	4.5407	2.7702
C11	3.9596	4.7672	4.2775	4.2775	2.5764	2.7950	2.7950	1.5545	2.1796	2.1796		1.1030	1.1030	2.7165	3.7859	1.4827
H12	4.2337	4.9100	4.4523	4.7923	2.7913	2.5560	3.1076	2.1774	2.5258	3.0832	1.1030		1.7662	3.2686	4.2962	2.1259
H13	4.2337	4.9100	4.7923	4.4523	2.7913	3.1076	2.5560	2.1774	3.0832	2.5258	1.1030	1.7662		3.2686	4.2962	2.1259
C14	6.1446	7.1256	6.2105	6.2105	5.0551	5.3589	5.3589	3.5962	3.6367	3.6367	2.7165	3.2686	3.2686		1.0694	1.2346
H15	7.1068	8.1163	7.1142	7.1142	6.0872	6.4031	6.4031	4.5964	4.5407	4.5407	3.7859	4.2962	4.2962	1.0694		2.3037
C16	5.1071	6.0322	5.2681	5.2681	3.9019	4.1773	4.1773	2.5336	2.7702	2.7702	1.4827	2.1259	2.1259	1.2346	2.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.571	C1	C5	H7	109.571
C1	C5	C8	112.712	H2	C1	H3	108.079
H2	C1	H4	108.079	H2	C1	C5	111.174
H3	C1	H4	107.997	H3	C1	C5	110.696
H4	C1	C5	110.696	C5	C8	H9	109.629
C5	C8	H10	109.629	C5	C8	C11	112.396
H6	C5	H7	106.620	H6	C5	C8	109.090
H7	C5	C8	109.090	C8	C11	H12	108.852
C8	C11	H13	108.852	C8	C11	C16	113.045
H9	C8	H10	106.863	H9	C8	C11	109.083
H10	C8	C11	109.083	C11	C16	C14	177.266
H12	C11	H13	106.387	H12	C11	C16	109.740
H13	C11	C16	109.740	H15	C14	C16	178.408

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: MP2/6-31G

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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All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)