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	hartrees
Energy at 0K	-234.191675
Energy at 298.15K	-234.200723
HF Energy	-233.060976
Nuclear repulsion energy	208.568602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3015	0.00
2	A	3164	3010	4.38
3	A	3112	2961	0.00
4	A	3087	2937	30.02
5	A	3078	2928	13.62
6	A	2282	2171	0.00
7	A	1527	1453	0.85
8	A	1522	1449	0.00
9	A	1498	1425	5.69
10	A	1418	1349	5.47
11	A	1358	1292	0.01
12	A	1303	1240	0.00
13	A	1105	1052	0.00
14	A	1105	1051	1.17
15	A	1015	966	0.05
16	A	780	742	0.00
17	A	704	670	0.04
18	A	426	406	7.04
19	A	358	341	0.00
20	A	228	217	0.00
21	A	84	80	1.94
22	A	19	18	0.00
23	B	3170	3016	35.38
24	B	3164	3010	45.40
25	B	3112	2960	8.48
26	B	3086	2936	16.18
27	B	3078	2928	32.80
28	B	1526	1452	4.23
29	B	1523	1449	15.01
30	B	1494	1421	0.41
31	B	1418	1349	0.02
32	B	1361	1295	26.75
33	B	1307	1244	0.04
34	B	1186	1129	0.35
35	B	1126	1071	1.05
36	B	1093	1040	4.22
37	B	947	901	0.65
38	B	789	751	2.33
39	B	517	491	0.27
40	B	281	268	4.16
41	B	196	187	0.08
42	B	152	145	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.589
C2	-0.000	-0.607	-0.589
C3	0.000	2.059	-0.548
C4	-0.000	-2.059	-0.548
C5	0.000	2.593	0.879
C6	-0.000	-2.593	0.879
H7	0.873	2.435	-1.081
H8	-0.873	2.435	-1.080
H9	-0.873	-2.435	-1.081
H10	0.873	-2.435	-1.080
H11	0.000	3.681	0.880
H12	-0.879	2.246	1.414
H13	0.880	2.247	1.414
H14	-0.000	-3.681	0.880
H15	0.879	-2.246	1.414
H16	-0.880	-2.247	1.414

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2145	1.4527	2.6670	2.4696	3.5211	2.0847	2.0847	3.2034	3.2033	3.4062	2.7332	2.7333	4.5324	3.5953	3.5956
C2	1.2145		2.6670	1.4527	3.5211	2.4696	3.2034	3.2033	2.0847	2.0847	4.5324	3.5953	3.5956	3.4062	2.7332	2.7333
C3	1.4527	2.6670		4.1188	1.5238	4.8667	1.0896	1.0896	4.6096	4.6096	2.1604	2.1583	2.1583	5.9150	4.8127	4.8130
C4	2.6670	1.4527	4.1188		4.8667	1.5238	4.6096	4.6096	1.0896	1.0896	5.9150	4.8127	4.8130	2.1604	2.1583	2.1583
C5	2.4696	3.5211	1.5238	4.8667		5.1867	2.1509	2.1510	5.4672	5.4669	1.0873	1.0863	1.0863	6.2740	4.9477	4.9483
C6	3.5211	2.4696	4.8667	1.5238	5.1867		5.4672	5.4669	2.1509	2.1510	6.2740	4.9477	4.9483	1.0873	1.0863	1.0863
H7	2.0847	3.2034	1.0896	4.6096	2.1509	5.4672		1.7468	5.1743	4.8706	2.4810	3.0544	2.5012	6.4815	5.3048	5.5870
H8	2.0847	3.2033	1.0896	4.6096	2.1510	5.4669	1.7468		4.8706	5.1744	2.4809	2.5014	3.0544	6.4813	5.5865	5.3045
H9	3.2034	2.0847	4.6096	1.0896	5.4672	2.1509	5.1743	4.8706		1.7468	6.4815	5.3048	5.5870	2.4810	3.0544	2.5012
H10	3.2033	2.0847	4.6096	1.0896	5.4669	2.1510	4.8706	5.1744	1.7468		6.4813	5.5865	5.3045	2.4809	2.5014	3.0544
H11	3.4062	4.5324	2.1604	5.9150	1.0873	6.2740	2.4810	2.4809	6.4815	6.4813		1.7653	1.7652	7.3613	6.0155	6.0160
H12	2.7332	3.5953	2.1583	4.8127	1.0863	4.9477	3.0544	2.5014	5.3048	5.5865	1.7653		1.7592	6.0155	4.8242	4.4928
H13	2.7333	3.5956	2.1583	4.8130	1.0863	4.9483	2.5012	3.0544	5.5870	5.3045	1.7652	1.7592		6.0160	4.4928	4.8257
H14	4.5324	3.4062	5.9150	2.1604	6.2740	1.0873	6.4815	6.4813	2.4810	2.4809	7.3613	6.0155	6.0160		1.7653	1.7652
H15	3.5953	2.7332	4.8127	2.1583	4.9477	1.0863	5.3048	5.5865	3.0544	2.5014	6.0155	4.8242	4.4928	1.7653		1.7592
H16	3.5956	2.7333	4.8130	2.1583	4.9483	1.0863	5.5870	5.3045	2.5012	3.0544	6.0160	4.4928	4.8257	1.7652	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.401	C1	C3	C5	112.111
C1	C3	H7	109.342	C1	C3	H8	109.342
C2	C1	C3	178.401	C2	C4	C6	112.111
C2	C4	H9	109.342	C2	C4	H10	109.342
C3	C5	H11	110.548	C3	C5	H12	110.440
C3	C5	H13	110.439	C4	C6	H14	110.548
C4	C6	H15	110.440	C4	C6	H16	110.439
C5	C3	H7	109.665	C5	C3	H8	109.666
C6	C4	H9	109.665	C6	C4	H10	109.666
H7	C3	H8	106.558	H9	C4	H10	106.558
H11	C5	H12	108.606	H11	C5	H13	108.605
H12	C5	H13	108.133	H14	C6	H15	108.606
H14	C6	H16	108.605	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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 (3-Hexyne)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)