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	hartrees
Energy at 0K	-234.517622
Energy at 298.15K	-234.526519
Nuclear repulsion energy	206.180453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	2998	34.28
2	A	3114	2980	12.72
3	A	3065	2932	29.38
4	A	3052	2919	28.26
5	A	3045	2913	39.34
6	A	3028	2897	23.47
7	A	2378	2275	0.02
8	A	1532	1466	5.20
9	A	1517	1452	0.64
10	A	1504	1439	6.78
11	A	1499	1434	1.29
12	A	1438	1375	3.87
13	A	1437	1375	2.53
14	A	1401	1341	2.80
15	A	1317	1260	12.65
16	A	1186	1135	0.29
17	A	1123	1075	3.60
18	A	1063	1017	1.47
19	A	1062	1016	0.88
20	A	908	868	3.46
21	A	778	745	0.27
22	A	487	466	1.27
23	A	338	323	0.27
24	A	277	265	5.66
25	A	102	98	1.47
26	A	3128	2993	61.35
27	A	3114	2980	12.66
28	A	3102	2968	4.34
29	A	3061	2928	9.53
30	A	1525	1459	7.88
31	A	1504	1439	6.37
32	A	1335	1278	0.02
33	A	1270	1215	0.14
34	A	1132	1083	0.60
35	A	1062	1016	1.77
36	A	880	842	0.56
37	A	748	716	3.49
38	A	377	361	0.00
39	A	246	235	0.10
40	A	221	212	8.00
41	A	84	81	0.31
42	A	18	18	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.225	-2.826	0.000
C2	-1.734	2.856	0.000
C3	0.932	-0.298	0.000
C4	0.000	0.828	0.000
C5	0.232	-1.668	0.000
C6	-0.789	1.746	0.000
H7	0.707	-3.792	0.000
H8	-2.771	2.496	0.000
H9	1.872	-2.797	0.885
H10	1.872	-2.797	-0.885
H11	-0.423	-1.731	-0.878
H12	-0.423	-1.731	0.878
H13	1.592	-0.229	-0.877
H14	1.592	-0.229	0.877
H15	-1.604	3.491	0.885
H16	-1.604	3.491	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4062	2.5456	3.8538	1.5257	4.9960	1.0956	6.6554	1.0970	1.0970	2.1643	2.1643	2.7662	2.7662	6.9778	6.9778
C2	6.4062		4.1292	2.6683	4.9321	1.4576	7.0813	1.0969	6.7631	6.7631	4.8504	4.8504	4.6200	4.6200	1.0969	1.0969
C3	2.5456	4.1292		1.4610	1.5382	2.6716	3.5013	4.6384	2.8131	2.8131	2.1584	2.1584	1.1000	1.1000	4.6439	4.6439
C4	3.8538	2.6683	1.4610		2.5060	1.2107	4.6732	3.2344	4.1744	4.1744	2.7378	2.7378	2.1022	2.1022	3.2323	3.2323
C5	1.5257	4.9321	1.5382	2.5060		3.5628	2.1765	5.1337	2.1791	2.1791	1.0970	1.0970	2.1652	2.1652	5.5464	5.5464
C6	4.9960	1.4576	2.6716	1.2107	3.5628		5.7360	2.1188	5.3387	5.3387	3.6044	3.6044	3.2152	3.2152	2.1194	2.1194
H7	1.0956	7.0813	3.5013	4.6732	2.1765	5.7360		7.1856	1.7696	1.7696	2.5087	2.5087	3.7746	3.7746	7.6913	7.6913
H8	6.6554	1.0969	4.6384	3.2344	5.1337	2.1188	7.1856		7.0963	7.0963	4.9147	4.9147	5.2179	5.2179	1.7696	1.7696
H9	1.0970	6.7631	2.8131	4.1744	2.1791	5.3387	1.7696	7.0963		1.7699	3.0839	2.5303	3.1272	2.5833	7.1846	7.3994
H10	1.0970	6.7631	2.8131	4.1744	2.1791	5.3387	1.7696	7.0963	1.7699		2.5303	3.0839	2.5833	3.1272	7.3994	7.1846
H11	2.1643	4.8504	2.1584	2.7378	1.0970	3.6044	2.5087	4.9147	3.0839	2.5303		1.7560	2.5126	3.0650	5.6363	5.3534
H12	2.1643	4.8504	2.1584	2.7378	1.0970	3.6044	2.5087	4.9147	2.5303	3.0839	1.7560		3.0650	2.5126	5.3534	5.6363
H13	2.7662	4.6200	1.1000	2.1022	2.1652	3.2152	3.7746	5.2179	3.1272	2.5833	2.5126	3.0650		1.7547	5.2110	4.9039
H14	2.7662	4.6200	1.1000	2.1022	2.1652	3.2152	3.7746	5.2179	2.5833	3.1272	3.0650	2.5126	1.7547		4.9039	5.2110
H15	6.9778	1.0969	4.6439	3.2323	5.5464	2.1194	7.6913	1.7696	7.1846	7.3994	5.6363	5.3534	5.2110	4.9039		1.7700
H16	6.9778	1.0969	4.6439	3.2323	5.5464	2.1194	7.6913	1.7696	7.3994	7.1846	5.3534	5.6363	4.9039	5.2110	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.365	C1	C5	H11	110.146
C1	C5	H12	110.146	C2	C6	C4	179.716
C3	C4	C6	178.932	C3	C5	H11	108.831
C3	C5	H12	108.831	C4	C3	C5	113.323
C4	C3	H13	109.533	C4	C3	H14	109.533
C5	C1	H7	111.204	C5	C1	H9	111.321
C5	C1	H10	111.321	C5	C3	H13	109.188
C5	C3	H14	109.188	C6	C2	H8	111.294
C6	C2	H15	111.351	C6	C2	H16	111.351
H7	C1	H9	107.629	H7	C1	H10	107.629
H8	C2	H15	107.536	H8	C2	H16	107.536
H9	C1	H10	107.546	H11	C5	H12	106.326
H13	C3	H14	105.798	H15	C2	H16	107.573

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	-0.510	-0.430
2	C	-0.636	-0.334
3	C	-0.441	0.167
4	C	0.093	-0.352
5	C	-0.306	0.092
6	C	-0.025	0.056
7	H	0.172	0.120
8	H	0.200	0.122
9	H	0.166	0.099
10	H	0.166	0.099
11	H	0.173	0.018
12	H	0.173	0.018
13	H	0.187	0.032
14	H	0.187	0.032
15	H	0.200	0.130
16	H	0.200	0.130

	x	y	z	Total
	-0.120	-0.086	0.000	0.148
CHELPG
AIM
ESP	-0.121	-0.057	0.000	0.134

<r²>	293.911
(<r²>)^1/2	17.144

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

using model chemistry: B3PW91/6-31G*

States and conformations

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