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	hartrees
Energy at 0K	-233.890619
Energy at 298.15K	-233.899709
HF Energy	-232.992651
Nuclear repulsion energy	206.728864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3014	0.00
2	A	3193	3006	11.39
3	A	3142	2958	0.00
4	A	3110	2928	21.60
5	A	3103	2921	38.43
6	A	2370	2231	0.00
7	A	1564	1472	0.93
8	A	1554	1463	0.00
9	A	1542	1452	1.67
10	A	1469	1383	1.16
11	A	1404	1322	0.08
12	A	1327	1249	0.00
13	A	1130	1064	0.00
14	A	1127	1061	1.16
15	A	1026	966	0.01
16	A	802	755	0.00
17	A	705	663	0.24
18	A	428	403	5.76
19	A	360	339	0.00
20	A	225	212	0.00
21	A	89	84	1.26
22	A	12	11	0.00
23	B	3201	3014	65.95
24	B	3193	3006	64.59
25	B	3142	2958	25.28
26	B	3110	2928	30.23
27	B	3103	2921	24.30
28	B	1564	1472	0.83
29	B	1554	1463	7.71
30	B	1541	1450	1.93
31	B	1468	1382	0.20
32	B	1406	1323	44.42
33	B	1330	1252	0.01
34	B	1187	1117	0.75
35	B	1150	1083	0.59
36	B	1114	1049	3.01
37	B	955	899	0.00
38	B	807	760	1.76
39	B	528	497	0.44
40	B	299	282	2.85
41	B	199	188	0.10
42	B	157	148	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.571
C2	-0.000	-0.607	-0.571
C3	0.000	2.080	-0.551
C4	-0.000	-2.080	-0.551
C5	-0.000	2.651	0.872
C6	0.000	-2.651	0.872
H7	0.875	2.446	-1.094
H8	-0.875	2.446	-1.094
H9	-0.875	-2.446	-1.094
H10	0.875	-2.446	-1.094
H11	-0.001	3.741	0.848
H12	-0.883	2.318	1.419
H13	0.882	2.318	1.419
H14	0.001	-3.741	0.848
H15	0.883	-2.318	1.419
H16	-0.882	-2.318	1.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2148	1.4732	2.6879	2.5015	3.5634	2.1027	2.1027	3.2196	3.2193	3.4399	2.7683	2.7685	4.5742	3.6460	3.6467
C2	1.2148		2.6879	1.4732	3.5634	2.5015	3.2196	3.2193	2.1027	2.1027	4.5742	3.6460	3.6467	3.4399	2.7683	2.7685
C3	1.4732	2.6879		4.1609	1.5332	4.9405	1.0932	1.0932	4.6426	4.6424	2.1712	2.1715	2.1715	5.9873	4.8991	4.8998
C4	2.6879	1.4732	4.1609		4.9405	1.5332	4.6426	4.6424	1.0932	1.0932	5.9873	4.8991	4.8998	2.1712	2.1715	2.1715
C5	2.5015	3.5634	1.5332	4.9405		5.3012	2.1622	2.1622	5.5328	5.5327	1.0910	1.0900	1.0900	6.3919	5.0755	5.0761
C6	3.5634	2.5015	4.9405	1.5332	5.3012		5.5328	5.5327	2.1622	2.1622	6.3919	5.0755	5.0761	1.0910	1.0900	1.0900
H7	2.1027	3.2196	1.0932	4.6426	2.1622	5.5328		1.7507	5.1966	4.8925	2.4928	3.0695	2.5162	6.5438	5.3861	5.6662
H8	2.1027	3.2193	1.0932	4.6424	2.1622	5.5327	1.7507		4.8925	5.1961	2.4926	2.5165	3.0695	6.5439	5.6656	5.3867
H9	3.2196	2.1027	4.6426	1.0932	5.5328	2.1622	5.1966	4.8925		1.7507	6.5438	5.3861	5.6662	2.4928	3.0695	2.5162
H10	3.2193	2.1027	4.6424	1.0932	5.5327	2.1622	4.8925	5.1961	1.7507		6.5439	5.6656	5.3867	2.4926	2.5165	3.0695
H11	3.4399	4.5742	2.1712	5.9873	1.0910	6.3919	2.4928	2.4926	6.5438	6.5439		1.7695	1.7695	7.4826	6.1495	6.1499
H12	2.7683	3.6460	2.1715	4.8991	1.0900	5.0755	3.0695	2.5165	5.3861	5.6656	1.7695		1.7648	6.1495	4.9598	4.6358
H13	2.7685	3.6467	2.1715	4.8998	1.0900	5.0761	2.5162	3.0695	5.6662	5.3867	1.7695	1.7648		6.1499	4.6358	4.9610
H14	4.5742	3.4399	5.9873	2.1712	6.3919	1.0910	6.5438	6.5439	2.4928	2.4926	7.4826	6.1495	6.1499		1.7695	1.7695
H15	3.6460	2.7683	4.8991	2.1715	5.0755	1.0900	5.3861	5.6656	3.0695	2.5165	6.1495	4.9598	4.6358	1.7695		1.7648
H16	3.6467	2.7685	4.8998	2.1715	5.0761	1.0900	5.6662	5.3867	2.5162	3.0695	6.1499	4.6358	4.9610	1.7695	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.221	C1	C3	C5	112.608
C1	C3	H7	109.136	C1	C3	H8	109.140
C2	C1	C3	179.221	C2	C4	C6	112.608
C2	C4	H9	109.136	C2	C4	H10	109.140
C3	C5	H11	110.528	C3	C5	H12	110.611
C3	C5	H13	110.609	C4	C6	H14	110.528
C4	C6	H15	110.611	C4	C6	H16	110.609
C5	C3	H7	109.683	C5	C3	H8	109.685
C6	C4	H9	109.683	C6	C4	H10	109.685
H7	C3	H8	106.395	H9	C4	H10	106.395
H11	C5	H12	108.454	H11	C5	H13	108.453
H12	C5	H13	108.104	H14	C6	H15	108.454
H14	C6	H16	108.453	H15	C6	H15	0.000

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

using model chemistry: QCISD/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 (3-Hexyne)

using model chemistry: QCISD/6-31G**

States and conformations

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