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	hartrees
Energy at 0K	-233.858567
Energy at 298.15K	-233.867343
HF Energy	-232.998887
Nuclear repulsion energy	205.738339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3037	0.00
2	A	3161	3032	5.02
3	A	3112	2984	0.00
4	A	3067	2941	32.25
5	A	3064	2938	19.41
6	A	2242	2150	0.00
7	A	1494	1432	1.07
8	A	1485	1424	0.00
9	A	1469	1409	4.11
10	A	1391	1334	3.94
11	A	1333	1278	0.02
12	A	1277	1224	0.00
13	A	1092	1047	1.36
14	A	1085	1041	0.00
15	A	1006	965	0.03
16	A	775	743	0.00
17	A	692	663	0.05
18	A	419	402	7.42
19	A	299	287	0.00
20	A	196	188	0.00
21	A	81	78	2.03
22	A	8	8	0.00
23	B	3167	3037	45.77
24	B	3161	3031	55.93
25	B	3111	2983	11.57
26	B	3066	2941	14.75
27	B	3064	2938	42.97
28	B	1493	1432	2.36
29	B	1486	1425	13.39
30	B	1468	1407	1.14
31	B	1391	1333	0.02
32	B	1343	1288	33.75
33	B	1281	1228	0.05
34	B	1173	1125	0.22
35	B	1107	1062	1.04
36	B	1081	1036	3.15
37	B	938	900	0.40
38	B	781	749	1.71
39	B	477	457	0.36
40	B	288	276	3.71
41	B	158	151	0.05
42	B	147	141	5.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	-0.591
C2	-0.000	-0.619	-0.591
C3	0.000	2.092	-0.554
C4	-0.000	-2.092	-0.554
C5	0.003	2.634	0.886
C6	-0.003	-2.634	0.886
H7	0.885	2.467	-1.096
H8	-0.886	2.468	-1.094
H9	-0.885	-2.467	-1.096
H10	0.886	-2.468	-1.094
H11	0.002	3.735	0.884
H12	-0.888	2.285	1.431
H13	0.895	2.285	1.428
H14	-0.002	-3.735	0.884
H15	0.888	-2.285	1.431
H16	-0.895	-2.285	1.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2374	1.4739	2.7111	2.4988	3.5725	2.1107	2.1109	3.2499	3.2499	3.4481	2.7664	2.7664	4.5972	3.6479	3.6481
C2	1.2374		2.7111	1.4739	3.5725	2.4988	3.2499	3.2499	2.1107	2.1109	4.5972	3.6479	3.6481	3.4481	2.7664	2.7664
C3	1.4739	2.7111		4.1842	1.5393	4.9409	1.1031	1.1031	4.6760	4.6761	2.1839	2.1835	2.1835	6.0024	4.8875	4.8877
C4	2.7111	1.4739	4.1842		4.9409	1.5393	4.6760	4.6761	1.1031	1.1031	6.0024	4.8875	4.8877	2.1839	2.1835	2.1835
C5	2.4988	3.5725	1.5393	4.9409		5.2681	2.1765	2.1765	5.5446	5.5431	1.1014	1.1005	1.1005	6.3695	5.0275	5.0294
C6	3.5725	2.4988	4.9409	1.5393	5.2681		5.5446	5.5431	2.1765	2.1765	6.3695	5.0275	5.0294	1.1014	1.1005	1.1005
H7	2.1107	3.2499	1.1031	4.6760	2.1765	5.5446		1.7705	5.2422	4.9349	2.5116	3.0923	2.5311	6.5714	5.3826	5.6677
H8	2.1109	3.2499	1.1031	4.6761	2.1765	5.5431	1.7705		4.9349	5.2435	2.5115	2.5313	3.0924	6.5702	5.6661	5.3801
H9	3.2499	2.1107	4.6760	1.1031	5.5446	2.1765	5.2422	4.9349		1.7705	6.5714	5.3826	5.6677	2.5116	3.0923	2.5311
H10	3.2499	2.1109	4.6761	1.1031	5.5431	2.1765	4.9349	5.2435	1.7705		6.5702	5.6661	5.3801	2.5115	2.5313	3.0924
H11	3.4481	4.5972	2.1839	6.0024	1.1014	6.3695	2.5116	2.5115	6.5714	6.5702		1.7877	1.7877	7.4709	6.1096	6.1112
H12	2.7664	3.6479	2.1835	4.8875	1.1005	5.0275	3.0923	2.5313	5.3826	5.6661	1.7877		1.7823	6.1096	4.9025	4.5699
H13	2.7664	3.6481	2.1835	4.8877	1.1005	5.0294	2.5311	3.0924	5.6677	5.3801	1.7877	1.7823		6.1112	4.5699	4.9077
H14	4.5972	3.4481	6.0024	2.1839	6.3695	1.1014	6.5714	6.5702	2.5116	2.5115	7.4709	6.1096	6.1112		1.7877	1.7877
H15	3.6479	2.7664	4.8875	2.1835	5.0275	1.1005	5.3826	5.6661	3.0923	2.5313	6.1096	4.9025	4.5699	1.7877		1.7823
H16	3.6481	2.7664	4.8877	2.1835	5.0294	1.1005	5.6677	5.3801	2.5311	3.0924	6.1112	4.5699	4.9077	1.7877	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.578	C1	C3	C5	112.035
C1	C3	H7	109.139	C1	C3	H8	109.153
C2	C1	C3	178.578	C2	C4	C6	112.035
C2	C4	H9	109.139	C2	C4	H10	109.153
C3	C5	H11	110.487	C3	C5	H12	110.507
C3	C5	H13	110.507	C4	C6	H14	110.487
C4	C6	H15	110.507	C4	C6	H16	110.507
C5	C3	H7	109.812	C5	C3	H8	109.813
C6	C4	H9	109.812	C6	C4	H10	109.813
H7	C3	H8	106.741	H9	C4	H10	106.741
H11	C5	H12	108.561	H11	C5	H13	108.560
H12	C5	H13	108.146	H14	C6	H15	108.561
H14	C6	H16	108.560	H15	C6	H15	0.000

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

using model chemistry: MP2/aug-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 (3-Hexyne)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

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