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	hartrees
Energy at 0K	-233.439403
Energy at 298.15K	-233.448243
HF Energy	-232.882859
Nuclear repulsion energy	204.143127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3003	53.27
2	A	3151	2993	2.69
3	A	3082	2928	27.36
4	A	3066	2913	4.99
5	A	3046	2894	5.55
6	A	2247	2135	0.00
7	A	1579	1500	0.46
8	A	1569	1490	8.24
9	A	1564	1486	0.87
10	A	1482	1408	0.70
11	A	1406	1336	0.00
12	A	1334	1267	0.12
13	A	1161	1103	0.52
14	A	1124	1068	0.05
15	A	1011	961	0.05
16	A	821	780	3.32
17	A	678	644	0.08
18	A	503	478	0.69
19	A	303	288	3.07
20	A	186	177	1.04
21	A	124	118	2.93
22	A	7	7	0.02
23	B	3161	3003	12.30
24	B	3151	2993	72.28
25	B	3082	2928	4.98
26	B	3065	2912	51.86
27	B	3046	2894	55.45
28	B	1579	1500	5.43
29	B	1568	1490	2.27
30	B	1563	1485	3.94
31	B	1482	1408	2.68
32	B	1404	1334	28.83
33	B	1332	1265	0.03
34	B	1193	1134	9.71
35	B	1142	1085	0.38
36	B	1113	1057	3.97
37	B	941	894	0.03
38	B	813	773	0.70
39	B	483	459	5.50
40	B	301	286	0.41
41	B	128	121	0.58
42	B	100	95	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.213	0.581	-0.249
C2	0.213	-0.581	-0.249
C3	-0.559	2.023	-0.238
C4	0.559	-2.023	-0.238
C5	0.559	2.906	0.378
C6	-0.559	-2.906	0.378
H7	-0.765	2.362	-1.266
H8	-1.492	2.173	0.330
H9	0.765	-2.362	-1.266
H10	1.492	-2.173	0.330
H11	0.263	3.964	0.361
H12	0.752	2.613	1.418
H13	1.493	2.796	-0.189
H14	-0.263	-3.964	0.361
H15	-0.752	-2.613	1.418
H16	-1.493	-2.796	-0.189

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2368	1.4838	2.7160	2.5298	3.5599	2.1240	2.1229	3.2632	3.2901	3.4713	2.8006	2.7966	4.5861	3.6430	3.6112
C2	1.2368		2.7160	1.4838	3.5599	2.5298	3.2632	3.2901	2.1240	2.1229	4.5861	3.6430	3.6112	3.4713	2.8006	2.7966
C3	1.4838	2.7160		4.1984	1.5525	4.9681	1.1019	1.1020	4.6948	4.7052	2.1914	2.1927	2.1931	6.0250	4.9272	4.9090
C4	2.7160	1.4838	4.1984		4.9681	1.5525	4.6948	4.7052	1.1019	1.1020	6.0250	4.9272	4.9090	2.1914	2.1927	2.1931
C5	2.5298	3.5599	1.5525	4.9681		5.9196	2.1799	2.1792	5.5227	5.1646	1.0989	1.0977	1.0977	6.9199	5.7680	6.0868
C6	3.5599	2.5298	4.9681	1.5525	5.9196		5.5227	5.1646	2.1799	2.1792	6.9199	5.7680	6.0868	1.0989	1.0977	1.0977
H7	2.1240	3.2632	1.1019	4.6948	2.1799	5.5227		1.7636	4.9655	5.3108	2.5043	3.0930	2.5384	6.5516	5.6531	5.3190
H8	2.1229	3.2901	1.1020	4.7052	2.1792	5.1646	1.7636		5.3108	5.2718	2.5079	2.5324	3.0929	6.2594	4.9640	4.9958
H9	3.2632	2.1240	4.6948	1.1019	5.5227	2.1799	4.9655	5.3108		1.7636	6.5516	5.6531	5.3190	2.5043	3.0930	2.5384
H10	3.2901	2.1229	4.7052	1.1020	5.1646	2.1792	5.3108	5.2718	1.7636		6.2594	4.9640	4.9958	2.5079	2.5324	3.0929
H11	3.4713	4.5861	2.1914	6.0250	1.0989	6.9199	2.5043	2.5079	6.5516	6.2594		1.7836	1.7838	7.9463	6.7389	7.0061
H12	2.8006	3.6430	2.1927	4.9272	1.0977	5.7680	3.0930	2.5324	5.6531	4.9640	1.7836		1.7793	6.7389	5.4387	6.0729
H13	2.7966	3.6112	2.1931	4.9090	1.0977	6.0868	2.5384	3.0929	5.3190	4.9958	1.7838	1.7793		7.0061	6.0729	6.3387
H14	4.5861	3.4713	6.0250	2.1914	6.9199	1.0989	6.5516	6.2594	2.5043	2.5079	7.9463	6.7389	7.0061		1.7836	1.7838
H15	3.6430	2.8006	4.9272	2.1927	5.7680	1.0977	5.6531	4.9640	3.0930	2.5324	6.7389	5.4387	6.0729	1.7836		1.7793
H16	3.6112	2.7966	4.9090	2.1931	6.0868	1.0977	5.3190	4.9958	2.5384	3.0929	7.0061	6.0729	6.3387	1.7838	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	173.321	C1	C3	C5	112.841
C1	C3	H7	109.576	C1	C3	H8	109.484
C2	C1	C3	173.321	C2	C4	C6	112.841
C2	C4	H9	109.576	C2	C4	H10	109.484
C3	C5	H11	110.314	C3	C5	H12	110.489
C3	C5	H13	110.516	C4	C6	H14	110.314
C4	C6	H15	110.489	C4	C6	H16	110.516
C5	C3	H7	109.242	C5	C3	H8	109.187
C6	C4	H9	109.242	C6	C4	H10	109.187
H7	C3	H8	106.300	H9	C4	H10	106.300
H11	C5	H12	108.574	H11	C5	H13	108.597
H12	C5	H13	108.285	H14	C6	H15	108.574
H14	C6	H16	108.597	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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