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	hartrees
Energy at 0K	-234.346377
Energy at 298.15K
HF Energy	-234.061431
Nuclear repulsion energy	206.961464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3179	0.00
2	A	3172	3172	10.74
3	A	3108	3108	0.00
4	A	3090	3090	28.08
5	A	3072	3072	30.16
6	A	2337	2337	0.00
7	A	1545	1545	0.97
8	A	1534	1534	0.00
9	A	1517	1517	2.42
10	A	1445	1445	1.56
11	A	1381	1381	0.01
12	A	1310	1310	0.00
13	A	1116	1116	0.00
14	A	1112	1112	0.97
15	A	1009	1009	0.03
16	A	796	796	0.00
17	A	702	702	0.15
18	A	427	427	5.61
19	A	374	374	0.00
20	A	230	230	0.00
21	A	90	90	1.29
22	A	7	7	0.00
23	B	3180	3180	56.96
24	B	3171	3171	57.88
25	B	3107	3107	25.37
26	B	3090	3090	28.37
27	B	3072	3072	32.34
28	B	1544	1544	1.36
29	B	1534	1534	9.55
30	B	1516	1516	2.21
31	B	1444	1444	0.00
32	B	1382	1382	49.18
33	B	1314	1314	0.11
34	B	1180	1180	0.10
35	B	1135	1135	0.55
36	B	1096	1096	4.52
37	B	942	942	0.18
38	B	800	800	3.34
39	B	540	540	0.76
40	B	296	296	3.23
41	B	207	207	0.13
42	B	158	158	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.571
C2	-0.000	-0.607	-0.571
C3	0.000	2.072	-0.550
C4	-0.000	-2.072	-0.550
C5	-0.001	2.648	0.872
C6	0.001	-2.648	0.872
H7	0.875	2.442	-1.094
H8	-0.874	2.442	-1.095
H9	-0.875	-2.442	-1.094
H10	0.874	-2.442	-1.095
H11	-0.001	3.739	0.843
H12	-0.883	2.318	1.421
H13	0.881	2.318	1.422
H14	0.001	-3.739	0.843
H15	0.883	-2.318	1.421
H16	-0.881	-2.318	1.422

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2147	1.4648	2.6794	2.4996	3.5611	2.0987	2.0987	3.2152	3.2151	3.4364	2.7707	2.7708	4.5708	3.6481	3.6482
C2	1.2147		2.6794	1.4648	3.5611	2.4996	3.2152	3.2151	2.0987	2.0987	4.5708	3.6481	3.6482	3.4364	2.7707	2.7708
C3	1.4648	2.6794		4.1440	1.5348	4.9298	1.0944	1.0944	4.6300	4.6300	2.1730	2.1744	2.1744	5.9759	4.8930	4.8931
C4	2.6794	1.4648	4.1440		4.9298	1.5348	4.6300	4.6300	1.0944	1.0944	5.9759	4.8930	4.8931	2.1730	2.1744	2.1744
C5	2.4996	3.5611	1.5348	4.9298		5.2961	2.1621	2.1621	5.5262	5.5266	1.0913	1.0903	1.0903	6.3871	5.0740	5.0737
C6	3.5611	2.4996	4.9298	1.5348	5.2961		5.5262	5.5266	2.1621	2.1621	6.3871	5.0740	5.0737	1.0913	1.0903	1.0903
H7	2.0987	3.2152	1.0944	4.6300	2.1621	5.5262		1.7491	5.1880	4.8841	2.4905	3.0711	2.5191	6.5363	5.3839	5.6635
H8	2.0987	3.2151	1.0944	4.6300	2.1621	5.5266	1.7491		4.8841	5.1876	2.4905	2.5192	3.0711	6.5367	5.6638	5.3848
H9	3.2152	2.0987	4.6300	1.0944	5.5262	2.1621	5.1880	4.8841		1.7491	6.5363	5.3839	5.6635	2.4905	3.0711	2.5191
H10	3.2151	2.0987	4.6300	1.0944	5.5266	2.1621	4.8841	5.1876	1.7491		6.5367	5.6638	5.3848	2.4905	2.5192	3.0711
H11	3.4364	4.5708	2.1730	5.9759	1.0913	6.3871	2.4905	2.4905	6.5363	6.5367		1.7694	1.7694	7.4780	6.1485	6.1482
H12	2.7707	3.6481	2.1744	4.8930	1.0903	5.0740	3.0711	2.5192	5.3839	5.6638	1.7694		1.7640	6.1485	4.9612	4.6365
H13	2.7708	3.6482	2.1744	4.8931	1.0903	5.0737	2.5191	3.0711	5.6635	5.3848	1.7694	1.7640		6.1482	4.6365	4.9602
H14	4.5708	3.4364	5.9759	2.1730	6.3871	1.0913	6.5363	6.5367	2.4905	2.4905	7.4780	6.1485	6.1482		1.7694	1.7694
H15	3.6481	2.7707	4.8930	2.1744	5.0740	1.0903	5.3839	5.6638	3.0711	2.5192	6.1485	4.9612	4.6365	1.7694		1.7640
H16	3.6482	2.7708	4.8931	2.1744	5.0737	1.0903	5.6635	5.3848	2.5191	3.0711	6.1482	4.6365	4.9602	1.7694	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.186	C1	C3	C5	112.860
C1	C3	H7	109.331	C1	C3	H8	109.331
C2	C1	C3	179.186	C2	C4	C6	112.860
C2	C4	H9	109.331	C2	C4	H10	109.331
C3	C5	H11	110.542	C3	C5	H12	110.710
C3	C5	H13	110.710	C4	C6	H14	110.542
C4	C6	H15	110.710	C4	C6	H16	110.710
C5	C3	H7	109.499	C5	C3	H8	109.501
C6	C4	H9	109.499	C6	C4	H10	109.501
H7	C3	H8	106.094	H9	C4	H10	106.094
H11	C5	H12	108.399	H11	C5	H13	108.398
H12	C5	H13	107.991	H14	C6	H15	108.399
H14	C6	H16	108.398	H15	C6	H15	0.000

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G**

States and conformations

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