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	hartrees
Energy at 0K	-234.444399
Energy at 298.15K
HF Energy	-234.127365
Nuclear repulsion energy	207.429352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3145	0.00
2	A	3138	3138	10.26
3	A	3084	3084	0.00
4	A	3064	3064	29.41
5	A	3053	3053	27.30
6	A	2323	2323	0.00
7	A	1524	1524	1.60
8	A	1513	1513	0.00
9	A	1501	1501	4.86
10	A	1430	1430	4.34
11	A	1372	1372	0.00
12	A	1301	1301	0.00
13	A	1111	1111	0.00
14	A	1105	1105	1.65
15	A	1000	1000	0.21
16	A	796	796	0.00
17	A	697	697	0.25
18	A	428	428	7.84
19	A	357	357	0.00
20	A	224	224	0.00
21	A	88	88	2.05
22	A	7i	7i	0.00
23	B	3146	3146	57.43
24	B	3138	3138	61.66
25	B	3084	3084	16.16
26	B	3063	3063	30.13
27	B	3054	3054	30.79
28	B	1523	1523	3.49
29	B	1514	1514	14.26
30	B	1499	1499	1.28
31	B	1430	1430	0.02
32	B	1373	1373	35.37
33	B	1305	1305	0.00
34	B	1172	1172	0.14
35	B	1130	1130	0.97
36	B	1088	1088	3.42
37	B	934	934	0.26
38	B	800	800	1.98
39	B	537	537	0.52
40	B	289	289	4.03
41	B	202	202	0.06
42	B	152	152	5.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.573
C2	-0.000	-0.604	-0.573
C3	0.000	2.065	-0.549
C4	-0.000	-2.065	-0.549
C5	-0.000	2.640	0.872
C6	0.000	-2.640	0.872
H7	0.875	2.432	-1.092
H8	-0.874	2.432	-1.092
H9	-0.875	-2.432	-1.092
H10	0.874	-2.432	-1.092
H11	-0.000	3.730	0.843
H12	-0.882	2.310	1.421
H13	0.881	2.310	1.421
H14	0.000	-3.730	0.843
H15	0.882	-2.310	1.421
H16	-0.881	-2.310	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2084	1.4614	2.6697	2.4967	3.5515	2.0918	2.0918	3.2022	3.2021	3.4313	2.7685	2.7686	4.5593	3.6398	3.6399
C2	1.2084		2.6697	1.4614	3.5515	2.4967	3.2022	3.2021	2.0918	2.0918	4.5593	3.6398	3.6399	3.4313	2.7685	2.7686
C3	1.4614	2.6697		4.1308	1.5334	4.9153	1.0925	1.0925	4.6139	4.6139	2.1698	2.1724	2.1724	5.9599	4.8792	4.8792
C4	2.6697	1.4614	4.1308		4.9153	1.5334	4.6139	4.6139	1.0925	1.0925	5.9599	4.8792	4.8792	2.1698	2.1724	2.1724
C5	2.4967	3.5515	1.5334	4.9153		5.2796	2.1601	2.1601	5.5088	5.5091	1.0902	1.0892	1.0892	6.3695	5.0580	5.0577
C6	3.5515	2.4967	4.9153	1.5334	5.2796		5.5088	5.5091	2.1601	2.1601	6.3695	5.0580	5.0577	1.0902	1.0892	1.0892
H7	2.0918	3.2022	1.0925	4.6139	2.1601	5.5088		1.7491	5.1695	4.8645	2.4882	3.0680	2.5158	6.5173	5.3669	5.6470
H8	2.0918	3.2021	1.0925	4.6139	2.1601	5.5091	1.7491		4.8645	5.1692	2.4882	2.5158	3.0680	6.5175	5.6472	5.3675
H9	3.2022	2.0918	4.6139	1.0925	5.5088	2.1601	5.1695	4.8645		1.7491	6.5173	5.3669	5.6470	2.4882	3.0680	2.5158
H10	3.2021	2.0918	4.6139	1.0925	5.5091	2.1601	4.8645	5.1692	1.7491		6.5175	5.6472	5.3675	2.4882	2.5158	3.0680
H11	3.4313	4.5593	2.1698	5.9599	1.0902	6.3695	2.4882	2.4882	6.5173	6.5175		1.7679	1.7679	7.4593	6.1314	6.1312
H12	2.7685	3.6398	2.1724	4.8792	1.0892	5.0580	3.0680	2.5158	5.3669	5.6472	1.7679		1.7627	6.1314	4.9460	4.6208
H13	2.7686	3.6399	2.1724	4.8792	1.0892	5.0577	2.5158	3.0680	5.6470	5.3675	1.7679	1.7627		6.1312	4.6208	4.9452
H14	4.5593	3.4313	5.9599	2.1698	6.3695	1.0902	6.5173	6.5175	2.4882	2.4882	7.4593	6.1314	6.1312		1.7679	1.7679
H15	3.6398	2.7685	4.8792	2.1724	5.0580	1.0892	5.3669	5.6472	3.0680	2.5158	6.1314	4.9460	4.6208	1.7679		1.7627
H16	3.6399	2.7686	4.8792	2.1724	5.0577	1.0892	5.6470	5.3675	2.5158	3.0680	6.1312	4.6208	4.9452	1.7679	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.065	C1	C3	C5	112.934
C1	C3	H7	109.124	C1	C3	H8	109.124
C2	C1	C3	179.065	C2	C4	C6	112.934
C2	C4	H9	109.124	C2	C4	H10	109.124
C3	C5	H11	110.446	C3	C5	H12	110.717
C3	C5	H13	110.717	C4	C6	H14	110.446
C4	C6	H15	110.717	C4	C6	H16	110.717
C5	C3	H7	109.547	C5	C3	H8	109.547
C6	C4	H9	109.547	C6	C4	H10	109.547
H7	C3	H8	106.351	H9	C4	H10	106.351
H11	C5	H12	108.419	H11	C5	H13	108.419
H12	C5	H13	108.035	H14	C6	H15	108.419
H14	C6	H16	108.419	H15	C6	H15	0.000

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/TZVP

States and conformations

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