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	hartrees
Energy at 0K	-39.485024
Energy at 298.15K	-39.493511
HF Energy	-38.707008
Nuclear repulsion energy	112.268444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3012	13.39
2	A	3158	3009	37.61
3	A	3082	2937	31.48
4	A	3069	2924	37.07
5	A	3061	2916	48.10
6	A	3058	2914	11.14
7	A	2242	2136	0.03
8	A	1544	1471	7.32
9	A	1528	1456	0.45
10	A	1521	1450	7.89
11	A	1521	1449	0.72
12	A	1447	1379	3.59
13	A	1445	1377	2.22
14	A	1411	1344	2.49
15	A	1315	1253	9.79
16	A	1172	1117	1.65
17	A	1130	1077	2.31
18	A	1069	1018	1.20
19	A	1058	1008	0.15
20	A	907	865	3.21
21	A	756	721	0.24
22	A	444	423	3.32
23	A	319	304	0.99
24	A	224	214	5.86
25	A	93	88	1.51
26	A	3163	3014	14.69
27	A	3159	3010	68.88
28	A	3137	2989	2.27
29	A	3109	2962	6.65
30	A	1537	1464	8.66
31	A	1521	1450	6.88
32	A	1341	1278	0.02
33	A	1276	1216	0.35
34	A	1128	1075	0.12
35	A	1051	1001	0.07
36	A	873	832	0.30
37	A	734	699	1.67
38	A	246	235	1.67
39	A	214	204	6.44
40	A	169	161	2.55
41	A	78	74	0.18
42	A	22	21	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.266	-2.782	0.000
C2	-1.820	2.878	0.000
C3	0.957	-0.249	0.000
C4	0.000	0.876	0.000
C5	0.255	-1.623	0.000
C6	-0.855	1.759	0.000
H7	0.755	-3.751	0.000
H8	-2.848	2.500	0.000
H9	1.908	-2.739	0.887
H10	1.908	-2.739	-0.887
H11	-0.393	-1.685	-0.882
H12	-0.393	-1.685	0.882
H13	1.608	-0.172	-0.882
H14	1.608	-0.172	0.882
H15	-1.683	3.503	0.888
H16	-1.683	3.503	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4466	2.5524	3.8712	1.5378	5.0123	1.0953	6.6951	1.0963	1.0963	2.1759	2.1759	2.7769	2.7769	6.9997	6.9997
C2	6.4466		4.1819	2.7053	4.9564	1.4773	7.1117	1.0950	6.7994	6.7994	4.8614	4.8614	4.6718	4.6718	1.0947	1.0947
C3	2.5524	4.1819		1.4771	1.5439	2.7048	3.5086	4.6941	2.8093	2.8093	2.1600	2.1600	1.0987	1.0987	4.6734	4.6734
C4	3.8712	2.7053	1.4771		2.5124	1.2291	4.6887	3.2782	4.1828	4.1828	2.7371	2.7371	2.1121	2.1121	3.2442	3.2442
C5	1.5378	4.9564	1.5439	2.5124		3.5601	2.1860	5.1603	2.1828	2.1828	1.0965	1.0965	2.1716	2.1716	5.5524	5.5524
C6	5.0123	1.4773	2.7048	1.2291	3.5601		5.7410	2.1262	5.3530	5.3530	3.5854	3.5854	3.2512	3.2512	2.1253	2.1253
H7	1.0953	7.1117	3.5086	4.6887	2.1860	5.7410		7.2153	1.7726	1.7726	2.5233	2.5233	3.7841	3.7841	7.7049	7.7049
H8	6.6951	1.0950	4.6941	3.2782	5.1603	2.1262	7.2153		7.1310	7.1310	4.9314	4.9314	5.2694	5.2694	1.7750	1.7750
H9	1.0963	6.7994	2.8093	4.1828	2.1828	5.3530	1.7726	7.1310		1.7746	3.0884	2.5310	3.1324	2.5847	7.2017	7.4172
H10	1.0963	6.7994	2.8093	4.1828	2.1828	5.3530	1.7726	7.1310	1.7746		2.5310	3.0884	2.5847	3.1324	7.4172	7.2017
H11	2.1759	4.8614	2.1600	2.7371	1.0965	3.5854	2.5233	4.9314	3.0884	2.5310		1.7650	2.5085	3.0671	5.6318	5.3463
H12	2.1759	4.8614	2.1600	2.7371	1.0965	3.5854	2.5233	4.9314	2.5310	3.0884	1.7650		3.0671	2.5085	5.3463	5.6318
H13	2.7769	4.6718	1.0987	2.1121	2.1716	3.2512	3.7841	5.2694	3.1324	2.5847	2.5085	3.0671		1.7645	5.2412	4.9332
H14	2.7769	4.6718	1.0987	2.1121	2.1716	3.2512	3.7841	5.2694	2.5847	3.1324	3.0671	2.5085	1.7645		4.9332	5.2412
H15	6.9997	1.0947	4.6734	3.2442	5.5524	2.1253	7.7049	1.7750	7.2017	7.4172	5.6318	5.3463	5.2412	4.9332		1.7760
H16	6.9997	1.0947	4.6734	3.2442	5.5524	2.1253	7.7049	1.7750	7.4172	7.2017	5.3463	5.6318	4.9332	5.2412	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.838	C1	C5	H11	110.248
C1	C5	H12	110.248	C2	C6	C4	176.733
C3	C4	C6	176.352	C3	C5	H11	108.594
C3	C5	H12	108.594	C4	C3	C5	112.520
C4	C3	H13	109.285	C4	C3	H14	109.285
C5	C1	H7	111.123	C5	C1	H9	110.808
C5	C1	H10	110.808	C5	C3	H13	109.372
C5	C3	H14	109.372	C6	C2	H8	110.611
C6	C2	H15	110.559	C6	C2	H16	110.559
H7	C1	H9	107.955	H7	C1	H10	107.955
H8	C2	H15	108.305	H8	C2	H16	108.305
H9	C1	H10	108.066	H11	C5	H12	107.183
H13	C3	H14	106.843	H15	C2	H16	108.422

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

using model chemistry: MP2/CEP-121G*

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 (2-Hexyne)

using model chemistry: MP2/CEP-121G*

States and conformations

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