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	hartrees
Energy at 0K	-233.882759
Energy at 298.15K	-233.891874
HF Energy	-232.993057
Nuclear repulsion energy	205.414708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3029	0.00
2	A	3160	3023	8.52
3	A	3113	2978	0.00
4	A	3073	2940	0.34
5	A	3070	2937	56.98
6	A	2363	2260	0.03
7	A	1506	1441	1.41
8	A	1495	1430	0.00
9	A	1485	1421	2.54
10	A	1421	1360	1.30
11	A	1368	1309	0.03
12	A	1296	1240	0.00
13	A	1107	1059	0.00
14	A	1106	1058	1.55
15	A	1019	975	0.00
16	A	788	754	0.00
17	A	700	670	0.10
18	A	424	406	6.04
19	A	381	365	0.00
20	A	235	225	0.00
21	A	89	85	1.43
22	A	6	6	0.00
23	B	3167	3029	54.37
24	B	3159	3022	56.72
25	B	3113	2978	19.05
26	B	3073	2940	53.84
27	B	3070	2937	0.02
28	B	1506	1441	0.98
29	B	1496	1431	10.10
30	B	1483	1419	2.10
31	B	1421	1359	1.19
32	B	1376	1316	42.74
33	B	1299	1242	0.00
34	B	1177	1126	0.00
35	B	1122	1074	1.01
36	B	1097	1050	2.61
37	B	947	906	0.05
38	B	790	756	2.12
39	B	544	521	0.42
40	B	295	282	3.04
41	B	211	202	0.11
42	B	157	150	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	-0.574
C2	0.000	-0.611	-0.574
C3	0.000	2.092	-0.553
C4	0.000	-2.092	-0.553
C5	-0.001	2.662	0.876
C6	0.001	-2.662	0.876
H7	0.886	2.460	-1.103
H8	-0.885	2.460	-1.104
H9	-0.886	-2.460	-1.103
H10	0.885	-2.460	-1.104
H11	-0.001	3.766	0.853
H12	-0.895	2.325	1.430
H13	0.892	2.325	1.431
H14	0.001	-3.766	0.853
H15	0.895	-2.325	1.430
H16	-0.892	-2.325	1.431

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2227	1.4804	2.7030	2.5120	3.5805	2.1172	2.1172	3.2401	3.2401	3.4627	2.7842	2.7842	4.6043	3.6655	3.6655
C2	1.2227		2.7030	1.4804	3.5805	2.5120	3.2401	3.2401	2.1172	2.1172	4.6043	3.6655	3.6655	3.4627	2.7842	2.7842
C3	1.4804	2.7030		4.1832	1.5393	4.9641	1.1059	1.1060	4.6696	4.6696	2.1867	2.1880	2.1880	6.0243	4.9230	4.9230
C4	2.7030	1.4804	4.1832		4.9641	1.5393	4.6696	4.6696	1.1059	1.1060	6.0243	4.9230	4.9230	2.1867	2.1880	2.1880
C5	2.5120	3.5805	1.5393	4.9641		5.3243	2.1785	2.1785	5.5623	5.5629	1.1044	1.1040	1.1040	6.4285	5.0967	5.0960
C6	3.5805	2.5120	4.9641	1.5393	5.3243		5.5623	5.5629	2.1785	2.1785	6.4285	5.0967	5.0960	1.1044	1.1040	1.1040
H7	2.1172	3.2401	1.1059	4.6696	2.1785	5.5623		1.7714	5.2296	4.9202	2.5136	3.0991	2.5376	6.5861	5.4137	5.6988
H8	2.1172	3.2401	1.1060	4.6696	2.1785	5.5629	1.7714		4.9202	5.2291	2.5136	2.5376	3.0991	6.5866	5.6994	5.4149
H9	3.2401	2.1172	4.6696	1.1059	5.5623	2.1785	5.2296	4.9202		1.7714	6.5861	5.4137	5.6988	2.5136	3.0991	2.5376
H10	3.2401	2.1172	4.6696	1.1060	5.5629	2.1785	4.9202	5.2291	1.7714		6.5866	5.6994	5.4149	2.5136	2.5376	3.0991
H11	3.4627	4.6043	2.1867	6.0243	1.1044	6.4285	2.5136	2.5136	6.5861	6.5866		1.7916	1.7916	7.5325	6.1834	6.1828
H12	2.7842	3.6655	2.1880	4.9230	1.1040	5.0967	3.0991	2.5376	5.4137	5.6994	1.7916		1.7867	6.1834	4.9817	4.6493
H13	2.7842	3.6655	2.1880	4.9230	1.1040	5.0960	2.5376	3.0991	5.6988	5.4149	1.7916	1.7867		6.1828	4.6493	4.9797
H14	4.6043	3.4627	6.0243	2.1867	6.4285	1.1044	6.5861	6.5866	2.5136	2.5136	7.5325	6.1834	6.1828		1.7916	1.7916
H15	3.6655	2.7842	4.9230	2.1880	5.0967	1.1040	5.4137	5.6994	3.0991	2.5376	6.1834	4.9817	4.6493	1.7916		1.7867
H16	3.6655	2.7842	4.9230	2.1880	5.0960	1.1040	5.6988	5.4149	2.5376	3.0991	6.1828	4.6493	4.9797	1.7916	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.190	C1	C3	C5	112.564
C1	C3	H7	109.034	C1	C3	H8	109.034
C2	C1	C3	179.190	C2	C4	C6	112.564
C2	C4	H9	109.034	C2	C4	H10	109.034
C3	C5	H11	110.531	C3	C5	H12	110.653
C3	C5	H13	110.654	C4	C6	H14	110.531
C4	C6	H15	110.653	C4	C6	H16	110.654
C5	C3	H7	109.795	C5	C3	H8	109.796
C6	C4	H9	109.795	C6	C4	H10	109.796
H7	C3	H8	106.426	H9	C4	H10	106.426
H11	C5	H12	108.444	H11	C5	H13	108.443
H12	C5	H13	108.032	H14	C6	H15	108.444
H14	C6	H16	108.443	H15	C6	H15	0.000

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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