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	hartrees
Energy at 0K	-234.087287
Energy at 298.15K
HF Energy	-233.054236
Nuclear repulsion energy	207.373305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	2988	0.00
2	A	3147	2981	9.84
3	A	3106	2943	0.00
4	A	3072	2911	8.96
5	A	3069	2908	48.73
6	A	2370	2245	0.00
7	A	1531	1451	1.57
8	A	1522	1442
9	A	1514	1434	3.26
10	A	1448	1372	2.99
11	A	1393	1319	0.07
12	A	1309	1241
13	A	1119	1061
14	A	1118	1059	1.99
15	A	1014	960	0.07
16	A	799	757
17	A	699	662	0.29
18	A	429	406	7.78
19	A	307	291
20	A	196	185
21	A	86	81	1.87
22	A	21i	20i
23	B	3154	2988	66.60
24	B	3146	2981	68.18
25	B	3105	2942	14.60
26	B	3072	2910	35.89
27	B	3068	2907	18.03
28	B	1530	1450	2.07
29	B	1524	1444	11.20
30	B	1512	1433	1.59
31	B	1447	1371	0.39
32	B	1394	1320	33.40
33	B	1313	1244	0.10
34	B	1177	1115	0.65
35	B	1140	1080	1.16
36	B	1101	1043	2.28
37	B	944	895	0.01
38	B	806	764	0.83
39	B	509	482	0.17
40	B	290	275	3.44
41	B	171	162	0.07
42	B	148	141	5.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.603	-0.581
C2	0.000	-0.603	-0.581
C3	0.000	2.071	-0.550
C4	-0.000	-2.071	-0.550
C5	0.001	2.628	0.877
C6	-0.001	-2.628	0.877
H7	0.877	2.438	-1.090
H8	-0.877	2.438	-1.088
H9	-0.877	-2.438	-1.090
H10	0.877	-2.438	-1.088
H11	0.001	3.719	0.861
H12	-0.881	2.289	1.421
H13	0.884	2.290	1.420
H14	-0.001	-3.719	0.861
H15	0.881	-2.289	1.421
H16	-0.884	-2.290	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2063	1.4683	2.6745	2.4954	3.5451	2.0962	2.0959	3.2055	3.2054	3.4338	2.7619	2.7622	4.5568	3.6265	3.6268
C2	1.2063		2.6745	1.4683	3.5451	2.4954	3.2055	3.2054	2.0962	2.0959	4.5568	3.6265	3.6268	3.4338	2.7619	2.7622
C3	1.4683	2.6745		4.1423	1.5322	4.9114	1.0927	1.0927	4.6251	4.6249	2.1700	2.1704	2.1704	5.9601	4.8659	4.8663
C4	2.6745	1.4683	4.1423		4.9114	1.5322	4.6251	4.6249	1.0927	1.0927	5.9601	4.8659	4.8663	2.1700	2.1704	2.1704
C5	2.4954	3.5451	1.5322	4.9114		5.2565	2.1615	2.1614	5.5050	5.5042	1.0913	1.0904	1.0904	6.3477	5.0252	5.0265
C6	3.5451	2.4954	4.9114	1.5322	5.2565		5.5050	5.5042	2.1615	2.1614	6.3477	5.0252	5.0265	1.0913	1.0904	1.0904
H7	2.0962	3.2055	1.0927	4.6251	2.1615	5.5050		1.7539	5.1814	4.8757	2.4932	3.0688	2.5141	6.5184	5.3528	5.6348
H8	2.0959	3.2054	1.0927	4.6249	2.1614	5.5042	1.7539		4.8757	5.1816	2.4930	2.5142	3.0686	6.5177	5.6334	5.3518
H9	3.2055	2.0962	4.6251	1.0927	5.5050	2.1615	5.1814	4.8757		1.7539	6.5184	5.3528	5.6348	2.4932	3.0688	2.5141
H10	3.2054	2.0959	4.6249	1.0927	5.5042	2.1614	4.8757	5.1816	1.7539		6.5177	5.6334	5.3518	2.4930	2.5142	3.0686
H11	3.4338	4.5568	2.1700	5.9601	1.0913	6.3477	2.4932	2.4930	6.5184	6.5177		1.7710	1.7710	7.4388	6.0986	6.0997
H12	2.7619	3.6265	2.1704	4.8659	1.0904	5.0252	3.0688	2.5142	5.3528	5.6334	1.7710		1.7652	6.0986	4.9059	4.5791
H13	2.7622	3.6268	2.1704	4.8663	1.0904	5.0265	2.5141	3.0686	5.6348	5.3518	1.7710	1.7652		6.0997	4.5791	4.9093
H14	4.5568	3.4338	5.9601	2.1700	6.3477	1.0913	6.5184	6.5177	2.4932	2.4930	7.4388	6.0986	6.0997		1.7710	1.7710
H15	3.6265	2.7619	4.8659	2.1704	5.0252	1.0904	5.3528	5.6334	3.0688	2.5142	6.0986	4.9059	4.5791	1.7710		1.7652
H16	3.6268	2.7622	4.8663	2.1704	5.0265	1.0904	5.6348	5.3518	2.5141	3.0686	6.0997	4.5791	4.9093	1.7710	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.802	C1	C3	C5	112.517
C1	C3	H7	108.984	C1	C3	H8	108.969
C2	C1	C3	178.802	C2	C4	C6	112.517
C2	C4	H9	108.984	C2	C4	H10	108.969
C3	C5	H11	110.482	C3	C5	H12	110.570
C3	C5	H13	110.566	C4	C6	H14	110.482
C4	C6	H15	110.570	C4	C6	H16	110.566
C5	C3	H7	109.727	C5	C3	H8	109.722
C6	C4	H9	109.727	C6	C4	H10	109.722
H7	C3	H8	106.750	H9	C4	H10	106.750
H11	C5	H12	108.532	H11	C5	H13	108.534
H12	C5	H13	108.080	H14	C6	H15	108.532
H14	C6	H16	108.534	H15	C6	H15	0.000

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

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

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