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	hartrees
Energy at 0K	-233.934030
Energy at 298.15K
HF Energy	-232.991206
Nuclear repulsion energy	205.141011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3158	3048
2	A	3151	3041
3	A	3098	2990
4	A	3060	2953
5	A	3053	2946
6	A	2253	2174
7	A	1498	1446
8	A	1488	1436
9	A	1473	1422
10	A	1406	1357
11	A	1351	1304
12	A	1284	1239
13	A	1096	1058
14	A	1093	1055
15	A	1009	974
16	A	779	752
17	A	690	666
18	A	419	404
19	A	352	340
20	A	230	222
21	A	89	86
22	A	15i	14i
23	B	3158	3048
24	B	3150	3040
25	B	3097	2989
26	B	3059	2952
27	B	3053	2946
28	B	1498	1445
29	B	1488	1436
30	B	1472	1420
31	B	1406	1357
32	B	1357	1310
33	B	1287	1242
34	B	1171	1130
35	B	1112	1073
36	B	1086	1048
37	B	940	907
38	B	783	756
39	B	516	498
40	B	294	284
41	B	198	191
42	B	152	147

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.618	-0.577
C2	-0.001	-0.618	-0.577
C3	0.001	2.096	-0.554
C4	-0.001	-2.096	-0.554
C5	0.001	2.662	0.879
C6	-0.001	-2.662	0.879
H7	0.887	2.468	-1.103
H8	-0.886	2.468	-1.103
H9	-0.887	-2.468	-1.103
H10	0.886	-2.468	-1.103
H11	0.001	3.767	0.860
H12	-0.893	2.321	1.430
H13	0.894	2.321	1.430
H14	-0.001	-3.767	0.860
H15	0.893	-2.321	1.430
H16	-0.894	-2.321	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2351	1.4789	2.7138	2.5096	3.5880	2.1180	2.1180	3.2534	3.2526	3.4614	2.7803	2.7803	4.6136	3.6688	3.6696
C2	1.2351		2.7138	1.4789	3.5880	2.5096	3.2534	3.2526	2.1180	2.1180	4.6136	3.6688	3.6696	3.4614	2.7803	2.7803
C3	1.4789	2.7138		4.1924	1.5402	4.9692	1.1069	1.1069	4.6819	4.6813	2.1885	2.1879	2.1879	6.0309	4.9240	4.9245
C4	2.7138	1.4789	4.1924		4.9692	1.5402	4.6819	4.6813	1.1069	1.1069	6.0309	4.9240	4.9245	2.1885	2.1879	2.1879
C5	2.5096	3.5880	1.5402	4.9692		5.3239	2.1794	2.1794	5.5704	5.5699	1.1048	1.1043	1.1043	6.4286	5.0922	5.0928
C6	3.5880	2.5096	4.9692	1.5402	5.3239		5.5704	5.5699	2.1794	2.1794	6.4286	5.0922	5.0928	1.1048	1.1043	1.1043
H7	2.1180	3.2534	1.1069	4.6819	2.1794	5.5704		1.7728	5.2449	4.9357	2.5151	3.0997	2.5375	6.5962	5.4176	5.7031
H8	2.1180	3.2526	1.1069	4.6813	2.1794	5.5699	1.7728		4.9357	5.2439	2.5151	2.5375	3.0997	6.5958	5.7021	5.4176
H9	3.2534	2.1180	4.6819	1.1069	5.5704	2.1794	5.2449	4.9357		1.7728	6.5962	5.4176	5.7031	2.5151	3.0997	2.5375
H10	3.2526	2.1180	4.6813	1.1069	5.5699	2.1794	4.9357	5.2439	1.7728		6.5958	5.7021	5.4176	2.5151	2.5375	3.0997
H11	3.4614	4.6136	2.1885	6.0309	1.1048	6.4286	2.5151	2.5151	6.5962	6.5958		1.7927	1.7927	7.5332	6.1791	6.1795
H12	2.7803	3.6688	2.1879	4.9240	1.1043	5.0922	3.0997	2.5375	5.4176	5.7021	1.7927		1.7874	6.1791	4.9738	4.6421
H13	2.7803	3.6696	2.1879	4.9245	1.1043	5.0928	2.5375	3.0997	5.7031	5.4176	1.7927	1.7874		6.1795	4.6421	4.9749
H14	4.6136	3.4614	6.0309	2.1885	6.4286	1.1048	6.5962	6.5958	2.5151	2.5151	7.5332	6.1791	6.1795		1.7927	1.7927
H15	3.6688	2.7803	4.9240	2.1879	5.0922	1.1043	5.4176	5.7021	3.0997	2.5375	6.1791	4.9738	4.6421	1.7927		1.7874
H16	3.6696	2.7803	4.9245	2.1879	5.0928	1.1043	5.7031	5.4176	2.5375	3.0997	6.1795	4.6421	4.9749	1.7927	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.109	C1	C3	C5	112.439
C1	C3	H7	109.149	C1	C3	H8	109.149
C2	C1	C3	179.109	C2	C4	C6	112.439
C2	C4	H9	109.149	C2	C4	H10	109.149
C3	C5	H11	110.586	C3	C5	H12	110.569
C3	C5	H13	110.569	C4	C6	H14	110.586
C4	C6	H15	110.569	C4	C6	H16	110.569
C5	C3	H7	109.751	C5	C3	H8	109.751
C6	C4	H9	109.751	C6	C4	H10	109.751
H7	C3	H8	106.419	H9	C4	H10	106.419
H11	C5	H12	108.488	H11	C5	H13	108.488
H12	C5	H13	108.061	H14	C6	H15	108.488
H14	C6	H16	108.488	H15	C6	H15	0.000

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

using model chemistry: MP4=FULL/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: MP4=FULL/cc-pVDZ

States and conformations

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