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	hartrees
Energy at 0K	-233.822158
Energy at 298.15K	-233.830994
HF Energy	-232.992184
Nuclear repulsion energy	204.917882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3029	25.62
2	A	3177	3026	8.17
3	A	3093	2946	24.48
4	A	3083	2937	30.30
5	A	3078	2932	32.88
6	A	3068	2923	17.93
7	A	2273	2165	0.07
8	A	1504	1432	4.44
9	A	1489	1418	0.25
10	A	1481	1411	6.63
11	A	1472	1402	1.53
12	A	1413	1346	0.02
13	A	1412	1345	7.37
14	A	1388	1322	2.60
15	A	1300	1238	13.85
16	A	1191	1134	0.21
17	A	1125	1072	1.32
18	A	1082	1031	0.68
19	A	1054	1004	0.70
20	A	913	870	2.61
21	A	771	734	0.15
22	A	467	445	1.56
23	A	330	314	0.02
24	A	262	250	5.36
25	A	97	92	1.47
26	A	3178	3027	8.50
27	A	3175	3024	43.46
28	A	3148	2998	9.49
29	A	3118	2969	5.02
30	A	1496	1425	6.79
31	A	1481	1411	6.25
32	A	1324	1261	0.00
33	A	1261	1201	0.09
34	A	1125	1071	0.16
35	A	1053	1003	0.85
36	A	872	830	0.48
37	A	749	713	2.06
38	A	339	323	0.00
39	A	252	240	0.04
40	A	214	203	7.63
41	A	84	80	0.38
42	A	17	16	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.268	-2.818	0.000
C2	-1.799	2.845	0.000
C3	0.954	-0.294	0.000
C4	0.000	0.826	0.000
C5	0.260	-1.667	0.000
C6	-0.824	1.745	0.000
H7	0.760	-3.796	0.000
H8	-2.831	2.457	0.000
H9	1.917	-2.774	0.891
H10	1.917	-2.774	-0.891
H11	-0.397	-1.734	-0.886
H12	-0.397	-1.734	0.886
H13	1.613	-0.217	-0.885
H14	1.613	-0.217	0.885
H15	-1.677	3.481	0.891
H16	-1.677	3.481	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4401	2.5434	3.8585	1.5296	5.0196	1.1022	6.6799	1.1036	1.1036	2.1749	2.1749	2.7691	2.7691	7.0105	7.0105
C2	6.4401		4.1756	2.7042	4.9598	1.4702	7.1170	1.1023	6.7954	6.7954	4.8698	4.8698	4.6693	4.6693	1.1023	1.1023
C3	2.5434	4.1756		1.4717	1.5386	2.7054	3.5075	4.6792	2.8055	2.8055	2.1638	2.1638	1.1060	1.1060	4.6874	4.6874
C4	3.8585	2.7042	1.4717		2.5069	1.2340	4.6844	3.2669	4.1750	4.1750	2.7377	2.7377	2.1150	2.1150	3.2644	3.2644
C5	1.5296	4.9598	1.5386	2.5069		3.5803	2.1868	5.1537	2.1829	2.1829	1.1045	1.1045	2.1718	2.1718	5.5726	5.5726
C6	5.0196	1.4702	2.7054	1.2340	3.5803		5.7631	2.1298	5.3599	5.3599	3.6152	3.6152	3.2512	3.2512	2.1300	2.1300
H7	1.1022	7.1170	3.5075	4.6844	2.1868	5.7631		7.2104	1.7830	1.7830	2.5248	2.5248	3.7844	3.7844	7.7262	7.7262
H8	6.6799	1.1023	4.6792	3.2669	5.1537	2.1298	7.2104		7.1202	7.1202	4.9263	4.9263	5.2612	5.2612	1.7825	1.7825
H9	1.1036	6.7954	2.8055	4.1750	2.1829	5.3599	1.7830	7.1202		1.7824	3.0972	2.5370	3.1282	2.5750	7.2143	7.4312
H10	1.1036	6.7954	2.8055	4.1750	2.1829	5.3599	1.7830	7.1202	1.7824		2.5370	3.0972	2.5750	3.1282	7.4312	7.2143
H11	2.1749	4.8698	2.1638	2.7377	1.1045	3.6152	2.5248	4.9263	3.0972	2.5370		1.7711	2.5178	3.0780	5.6563	5.3700
H12	2.1749	4.8698	2.1638	2.7377	1.1045	3.6152	2.5248	4.9263	2.5370	3.0972	1.7711		3.0780	2.5178	5.3700	5.6563
H13	2.7691	4.6693	1.1060	2.1150	2.1718	3.2512	3.7844	5.2612	3.1282	2.5750	2.5178	3.0780		1.7702	5.2590	4.9498
H14	2.7691	4.6693	1.1060	2.1150	2.1718	3.2512	3.7844	5.2612	2.5750	3.1282	3.0780	2.5178	1.7702		4.9498	5.2590
H15	7.0105	1.1023	4.6874	3.2644	5.5726	2.1300	7.7262	1.7825	7.2143	7.4312	5.6563	5.3700	5.2590	4.9498		1.7830
H16	7.0105	1.1023	4.6874	3.2644	5.5726	2.1300	7.7262	1.7825	7.4312	7.2143	5.3700	5.6563	4.9498	5.2590	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.976	C1	C5	H11	110.266
C1	C5	H12	110.266	C2	C6	C4	179.726
C3	C4	C6	178.566	C3	C5	H11	108.789
C3	C5	H12	108.789	C4	C3	C5	112.752
C4	C3	H13	109.461	C4	C3	H14	109.461
C5	C1	H7	111.348	C5	C1	H9	110.953
C5	C1	H10	110.953	C5	C3	H13	109.320
C5	C3	H14	109.320	C6	C2	H8	110.964
C6	C2	H15	110.982	C6	C2	H16	110.982
H7	C1	H9	107.862	H7	C1	H10	107.862
H8	C2	H15	107.914	H8	C2	H16	107.914
H9	C1	H10	107.709	H11	C5	H12	106.589
H13	C3	H14	106.321	H15	C2	H16	107.950

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: MP2/cc-pVDZ

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 (2-Hexyne)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)