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	hartrees
Energy at 0K	-233.920423
Energy at 298.15K	-233.929442
HF Energy	-233.052341
Nuclear repulsion energy	207.109393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3022	38.87
2	A	3181	3015	1.82
3	A	3130	2967	10.83
4	A	3089	2928	6.34
5	A	3087	2926	3.72
6	A	2276	2158	0.00
7	A	1525	1446	1.00
8	A	1520	1440	9.64
9	A	1506	1428	0.98
10	A	1434	1359	0.89
11	A	1373	1301	0.01
12	A	1305	1237	0.05
13	A	1133	1074	0.95
14	A	1106	1049	0.17
15	A	1009	957	0.01
16	A	803	761	1.21
17	A	697	661	0.06
18	A	507	481	0.95
19	A	301	285	3.36
20	A	197	186	1.22
21	A	128	122	3.81
22	A	18	17	0.02
23	B	3188	3022	9.75
24	B	3181	3015	58.94
25	B	3130	2967	2.28
26	B	3089	2928	46.41
27	B	3087	2926	50.97
28	B	1526	1446	3.66
29	B	1519	1440	3.15
30	B	1505	1427	4.90
31	B	1434	1359	3.33
32	B	1381	1309	31.04
33	B	1304	1236	0.09
34	B	1189	1127	0.65
35	B	1121	1063	1.15
36	B	1105	1047	4.36
37	B	947	898	0.21
38	B	798	757	0.29
39	B	486	460	5.63
40	B	306	290	0.74
41	B	200	189	0.21
42	B	105	100	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.204	0.574	-0.258
C2	0.204	-0.574	-0.258
C3	-0.552	1.993	-0.241
C4	0.552	-1.993	-0.241
C5	0.552	2.848	0.386
C6	-0.552	-2.848	0.386
H7	-0.744	2.329	-1.262
H8	-1.483	2.129	0.315
H9	0.744	-2.329	-1.262
H10	1.483	-2.129	0.315
H11	0.267	3.901	0.389
H12	0.739	2.535	1.412
H13	1.481	2.740	-0.174
H14	-0.267	-3.901	0.389
H15	-0.739	-2.535	1.412
H16	-1.481	-2.740	-0.174

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2178	1.4613	2.6757	2.4818	3.4996	2.0927	2.0940	3.2140	3.2373	3.4221	2.7435	2.7452	4.5218	3.5699	3.5524
C2	1.2178		2.6757	1.4613	3.4996	2.4818	3.2140	3.2373	2.0927	2.0940	4.5218	3.5699	3.5524	3.4221	2.7435	2.7452
C3	1.4613	2.6757		4.1359	1.5308	4.8816	1.0925	1.0926	4.6259	4.6307	2.1698	2.1662	2.1667	5.9342	4.8241	4.8236
C4	2.6757	1.4613	4.1359		4.8816	1.5308	4.6259	4.6307	1.0925	1.0926	5.9342	4.8241	4.8236	2.1698	2.1662	2.1667
C5	2.4818	3.4996	1.5308	4.8816		5.8027	2.1602	2.1592	5.4363	5.0645	1.0905	1.0894	1.0893	6.7988	5.6306	5.9728
C6	3.4996	2.4818	4.8816	1.5308	5.8027		5.4363	5.0645	2.1602	2.1592	6.7988	5.6306	5.9728	1.0905	1.0894	1.0893
H7	2.0927	3.2140	1.0925	4.6259	2.1602	5.4363		1.7535	4.8891	5.2270	2.4943	3.0652	2.5106	6.4623	5.5509	5.2364
H8	2.0940	3.2373	1.0926	4.6307	2.1592	5.0645	1.7535		5.2270	5.1896	2.4911	2.5105	3.0648	6.1521	4.8495	4.8940
H9	3.2140	2.0927	4.6259	1.0925	5.4363	2.1602	4.8891	5.2270		1.7535	6.4623	5.5509	5.2364	2.4943	3.0652	2.5106
H10	3.2373	2.0940	4.6307	1.0926	5.0645	2.1592	5.2270	5.1896	1.7535		6.1521	4.8495	4.8940	2.4911	2.5105	3.0648
H11	3.4221	4.5218	2.1698	5.9342	1.0905	6.7988	2.4943	2.4911	6.4623	6.1521		1.7705	1.7710	7.8202	6.5943	6.8902
H12	2.7435	3.5699	2.1662	4.8241	1.0894	5.6306	3.0652	2.5105	5.5509	4.8495	1.7705		1.7628	6.5943	5.2815	5.9389
H13	2.7452	3.5524	2.1667	4.8236	1.0893	5.9728	2.5106	3.0648	5.2364	4.8940	1.7710	1.7628		6.8902	5.9389	6.2290
H14	4.5218	3.4221	5.9342	2.1698	6.7988	1.0905	6.4623	6.1521	2.4943	2.4911	7.8202	6.5943	6.8902		1.7705	1.7710
H15	3.5699	2.7435	4.8241	2.1662	5.6306	1.0894	5.5509	4.8495	3.0652	2.5105	6.5943	5.2815	5.9389	1.7705		1.7628
H16	3.5524	2.7452	4.8236	2.1667	5.9728	1.0893	5.2364	4.8940	2.5106	3.0648	6.8902	5.9389	6.2290	1.7710	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	174.216	C1	C3	C5	112.063
C1	C3	H7	109.204	C1	C3	H8	109.307
C2	C1	C3	174.216	C2	C4	C6	112.063
C2	C4	H9	109.204	C2	C4	H10	109.307
C3	C5	H11	110.617	C3	C5	H12	110.400
C3	C5	H13	110.437	C4	C6	H14	110.617
C4	C6	H15	110.400	C4	C6	H16	110.437
C5	C3	H7	109.733	C5	C3	H8	109.654
C6	C4	H9	109.733	C6	C4	H10	109.654
H7	C3	H8	106.733	H9	C4	H10	106.733
H11	C5	H12	108.621	H11	C5	H13	108.673
H12	C5	H13	108.021	H14	C6	H15	108.621
H14	C6	H16	108.673	H15	C6	H15	0.000

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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