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	hartrees
Energy at 0K	-233.809245
Energy at 298.15K
HF Energy	-232.976172
Nuclear repulsion energy	206.405234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3006	0.00
2	A	3148	2998	11.08
3	A	3094	2947	0.00
4	A	3072	2925	23.32
5	A	3059	2914	33.20
6	A	2369	2256	0.00
7	A	1555	1481	1.82
8	A	1544	1471	0.00
9	A	1538	1465	2.40
10	A	1463	1394	3.33
11	A	1397	1330	0.04
12	A	1318	1255	0.00
13	A	1124	1070	1.10
14	A	1120	1067	0.00
15	A	1026	977	0.01
16	A	800	761	0.00
17	A	704	670	0.18
18	A	429	409	5.86
19	A	348	331	0.00
20	A	218	207	0.00
21	A	89	84	1.37
22	A	9i	9i	0.00
23	B	3157	3006	60.25
24	B	3148	2998	59.61
25	B	3094	2947	24.20
26	B	3071	2925	28.03
27	B	3059	2913	23.20
28	B	1554	1480	2.16
29	B	1545	1471	10.69
30	B	1537	1463	1.56
31	B	1463	1393	0.71
32	B	1399	1332	39.82
33	B	1322	1259	0.10
34	B	1186	1129	1.06
35	B	1144	1089	0.64
36	B	1110	1057	4.48
37	B	954	909	0.08
38	B	807	768	3.11
39	B	520	495	0.68
40	B	296	282	3.11
41	B	191	182	0.11
42	B	155	148	3.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.608	-0.571
C2	-0.001	-0.608	-0.571
C3	-0.000	2.081	-0.552
C4	0.000	-2.081	-0.552
C5	-0.001	2.651	0.873
C6	0.001	-2.651	0.873
H7	0.879	2.449	-1.099
H8	-0.880	2.448	-1.098
H9	-0.879	-2.449	-1.099
H10	0.880	-2.448	-1.098
H11	-0.001	3.748	0.848
H12	-0.887	2.317	1.424
H13	0.887	2.318	1.423
H14	0.001	-3.748	0.848
H15	0.887	-2.317	1.424
H16	-0.887	-2.318	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2150	1.4735	2.6884	2.5029	3.5648	2.1074	2.1076	3.2242	3.2232	3.4468	2.7733	2.7732	4.5814	3.6496	3.6505
C2	1.2150		2.6884	1.4735	3.5648	2.5029	3.2242	3.2232	2.1074	2.1076	4.5814	3.6496	3.6505	3.4468	2.7733	2.7732
C3	1.4735	2.6884		4.1617	1.5348	4.9421	1.0991	1.0991	4.6469	4.6462	2.1772	2.1780	2.1780	5.9949	4.9021	4.9027
C4	2.6884	1.4735	4.1617		4.9421	1.5348	4.6469	4.6462	1.0991	1.0991	5.9949	4.9021	4.9027	2.1772	2.1780	2.1780
C5	2.5029	3.5648	1.5348	4.9421		5.3028	2.1686	2.1686	5.5388	5.5381	1.0972	1.0960	1.0960	6.3998	5.0770	5.0778
C6	3.5648	2.5029	4.9421	1.5348	5.3028		5.5388	5.5381	2.1686	2.1686	6.3998	5.0770	5.0778	1.0972	1.0960	1.0960
H7	2.1074	3.2242	1.0991	4.6469	2.1686	5.5388		1.7588	5.2044	4.8976	2.5007	3.0820	2.5255	6.5553	5.3927	5.6751
H8	2.1076	3.2232	1.0991	4.6462	2.1686	5.5381	1.7588		4.8976	5.2034	2.5006	2.5257	3.0820	6.5548	5.6739	5.3924
H9	3.2242	2.1074	4.6469	1.0991	5.5388	2.1686	5.2044	4.8976		1.7588	6.5553	5.3927	5.6751	2.5007	3.0820	2.5255
H10	3.2232	2.1076	4.6462	1.0991	5.5381	2.1686	4.8976	5.2034	1.7588		6.5548	5.6739	5.3924	2.5006	2.5257	3.0820
H11	3.4468	4.5814	2.1772	5.9949	1.0972	6.3998	2.5007	2.5006	6.5553	6.5548		1.7789	1.7789	7.4966	6.1569	6.1576
H12	2.7733	3.6496	2.1780	4.9021	1.0960	5.0770	3.0820	2.5257	5.3927	5.6739	1.7789		1.7741	6.1569	4.9620	4.6351
H13	2.7732	3.6505	2.1780	4.9027	1.0960	5.0778	2.5255	3.0820	5.6751	5.3924	1.7789	1.7741		6.1576	4.6351	4.9640
H14	4.5814	3.4468	5.9949	2.1772	6.3998	1.0972	6.5553	6.5548	2.5007	2.5006	7.4966	6.1569	6.1576		1.7789	1.7789
H15	3.6496	2.7733	4.9021	2.1780	5.0770	1.0960	5.3927	5.6739	3.0820	2.5257	6.1569	4.9620	4.6351	1.7789		1.7741
H16	3.6505	2.7732	4.9027	2.1780	5.0778	1.0960	5.6751	5.3924	2.5255	3.0820	6.1576	4.6351	4.9640	1.7789	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.218	C1	C3	C5	112.600
C1	C3	H7	109.143	C1	C3	H8	109.155
C2	C1	C3	179.218	C2	C4	C6	112.600
C2	C4	H9	109.143	C2	C4	H10	109.155
C3	C5	H11	110.531	C3	C5	H12	110.664
C3	C5	H13	110.660	C4	C6	H14	110.531
C4	C6	H15	110.664	C4	C6	H16	110.660
C5	C3	H7	109.732	C5	C3	H8	109.733
C6	C4	H9	109.732	C6	C4	H10	109.733
H7	C3	H8	106.277	H9	C4	H10	106.277
H11	C5	H12	108.416	H11	C5	H13	108.416
H12	C5	H13	108.069	H14	C6	H15	108.416
H14	C6	H16	108.416	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)