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	hartrees
Energy at 0K	-230.555146
Energy at 298.15K	-230.564014
HF Energy	-230.189804
Nuclear repulsion energy	203.285669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3562	3166	0.00
2	A	3557	3162	0.78
3	A	3498	3109	0.00
4	A	3392	3015	3.09
5	A	3378	3002	3.16
6	A	2435	2165	0.08
7	A	1736	1543	0.73
8	A	1729	1537	0.00
9	A	1701	1512	0.20
10	A	1616	1436	0.56
11	A	1521	1352	1.01
12	A	1430	1271	0.00
13	A	1233	1096	0.00
14	A	1213	1078	0.77
15	A	1103	980	0.01
16	A	873	776	0.00
17	A	734	653	0.00
18	A	438	389	1.29
19	A	404	359	0.00
20	A	221	197	0.00
21	A	93	83	0.62
22	A	9	8	0.00
23	B	3562	3166	4.47
24	B	3557	3162	4.65
25	B	3497	3109	2.10
26	B	3392	3016	5.23
27	B	3378	3002	1.43
28	B	1736	1543	0.00
29	B	1729	1537	2.46
30	B	1700	1511	3.40
31	B	1615	1436	0.09
32	B	1520	1351	65.42
33	B	1432	1273	0.07
34	B	1263	1123	8.79
35	B	1242	1104	0.23
36	B	1202	1068	0.67
37	B	1025	911	0.07
38	B	872	775	4.84
39	B	577	513	0.52
40	B	278	247	1.17
41	B	227	202	0.07
42	B	157	140	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.612	-0.576
C2	0.000	-0.612	-0.576
C3	0.000	2.117	-0.564
C4	-0.000	-2.117	-0.564
C5	0.002	2.701	0.888
C6	-0.002	-2.701	0.888
H7	0.891	2.490	-1.110
H8	-0.892	2.490	-1.107
H9	-0.891	-2.490	-1.110
H10	0.892	-2.490	-1.107
H11	0.002	3.804	0.852
H12	-0.892	2.369	1.442
H13	0.898	2.369	1.439
H14	-0.002	-3.804	0.852
H15	0.892	-2.369	1.442
H16	-0.898	-2.369	1.439

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2231	1.5056	2.7287	2.5510	3.6214	2.1461	2.1461	3.2704	3.2704	3.4975	2.8202	2.8204	4.6409	3.7078	3.7079
C2	1.2231		2.7287	1.5056	3.6214	2.5510	3.2704	3.2704	2.1461	2.1461	4.6409	3.7078	3.7079	3.4975	2.8202	2.8204
C3	1.5056	2.7287		4.2342	1.5650	5.0322	1.1089	1.1089	4.7236	4.7236	2.2030	2.2099	2.2099	6.0884	4.9941	4.9943
C4	2.7287	1.5056	4.2342		5.0322	1.5650	4.7236	4.7236	1.1089	1.1089	6.0884	4.9941	4.9943	2.2030	2.2099	2.2099
C5	2.5510	3.6214	1.5650	5.0322		5.4020	2.1964	2.1964	5.6329	5.6315	1.1037	1.1031	1.1031	6.5053	5.1768	5.1785
C6	3.6214	2.5510	5.0322	1.5650	5.4020		5.6329	5.6315	2.1964	2.1964	6.5053	5.1768	5.1785	1.1037	1.1031	1.1031
H7	2.1461	3.2704	1.1089	4.7236	2.1964	5.6329		1.7831	5.2882	4.9791	2.5236	3.1151	2.5520	6.6527	5.4875	5.7706
H8	2.1461	3.2704	1.1089	4.7236	2.1964	5.6315	1.7831		4.9791	5.2893	2.5235	2.5521	3.1151	6.6516	5.7691	5.4852
H9	3.2704	2.1461	4.7236	1.1089	5.6329	2.1964	5.2882	4.9791		1.7831	6.6527	5.4875	5.7706	2.5236	3.1151	2.5520
H10	3.2704	2.1461	4.7236	1.1089	5.6315	2.1964	4.9791	5.2893	1.7831		6.6516	5.7691	5.4852	2.5235	2.5521	3.1151
H11	3.4975	4.6409	2.2030	6.0884	1.1037	6.5053	2.5236	2.5235	6.6527	6.6516		1.7909	1.7909	7.6083	6.2643	6.2656
H12	2.8202	3.7078	2.2099	4.9941	1.1031	5.1768	3.1151	2.5521	5.4875	5.7691	1.7909		1.7895	6.2643	5.0616	4.7373
H13	2.8204	3.7079	2.2099	4.9943	1.1031	5.1785	2.5520	3.1151	5.7706	5.4852	1.7909	1.7895		6.2656	4.7373	5.0663
H14	4.6409	3.4975	6.0884	2.2030	6.5053	1.1037	6.6527	6.6516	2.5236	2.5235	7.6083	6.2643	6.2656		1.7909	1.7909
H15	3.7078	2.8202	4.9941	2.2099	5.1768	1.1031	5.4875	5.7691	3.1151	2.5521	6.2643	5.0616	4.7373	1.7909		1.7895
H16	3.7079	2.8204	4.9943	2.2099	5.1785	1.1031	5.7706	5.4852	2.5520	3.1151	6.2656	4.7373	5.0663	1.7909	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.562	C1	C3	C5	112.345
C1	C3	H7	109.397	C1	C3	H8	109.397
C2	C1	C3	179.562	C2	C4	C6	112.345
C2	C4	H9	109.397	C2	C4	H10	109.397
C3	C5	H11	110.080	C3	C5	H12	110.653
C3	C5	H13	110.653	C4	C6	H14	110.080
C4	C6	H15	110.653	C4	C6	H16	110.653
C5	C3	H7	109.268	C5	C3	H8	109.269
C6	C4	H9	109.268	C6	C4	H10	109.269
H7	C3	H8	107.020	H9	C4	H10	107.020
H11	C5	H12	108.491	H11	C5	H13	108.491
H12	C5	H13	108.405	H14	C6	H15	108.491
H14	C6	H16	108.491	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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