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	hartrees
Energy at 0K	-233.919283
Energy at 298.15K
HF Energy	-232.990784
Nuclear repulsion energy	204.955565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3152	3048
2	A	3144	3040
3	A	3092	2989
4	A	3054	2953
5	A	3047	2946
6	A	2248	2174
7	A	1495	1446
8	A	1485	1436
9	A	1471	1423
10	A	1404	1358
11	A	1349	1304
12	A	1282	1240
13	A	1095	1058
14	A	1092	1056
15	A	1007	973
16	A	778	752
17	A	689	666
18	A	418	404
19	A	348	336
20	A	228	220
21	A	88	85
22	A	15i	15i
23	B	3152	3048
24	B	3144	3040
25	B	3091	2989
26	B	3054	2953
27	B	3048	2947
28	B	1495	1446
29	B	1486	1437
30	B	1470	1421
31	B	1404	1357
32	B	1354	1309
33	B	1286	1243
34	B	1168	1129
35	B	1111	1074
36	B	1084	1048
37	B	938	907
38	B	782	757
39	B	513	496
40	B	293	284
41	B	196	190
42	B	152	147

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.618	-0.578
C2	-0.001	-0.618	-0.578
C3	0.001	2.098	-0.554
C4	-0.001	-2.098	-0.554
C5	0.001	2.663	0.880
C6	-0.001	-2.663	0.880
H7	0.888	2.471	-1.104
H8	-0.887	2.471	-1.104
H9	-0.888	-2.471	-1.104
H10	0.887	-2.471	-1.104
H11	0.001	3.769	0.862
H12	-0.894	2.322	1.432
H13	0.895	2.322	1.432
H14	-0.001	-3.769	0.862
H15	0.894	-2.322	1.432
H16	-0.895	-2.322	1.432

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2361	1.4805	2.7165	2.5120	3.5908	2.1202	2.1202	3.2566	3.2558	3.4646	2.7826	2.7826	4.6174	3.6714	3.6722
C2	1.2361		2.7165	1.4805	3.5908	2.5120	3.2566	3.2558	2.1202	2.1202	4.6174	3.6714	3.6722	3.4646	2.7826	2.7826
C3	1.4805	2.7165		4.1968	1.5416	4.9730	1.1079	1.1079	4.6869	4.6863	2.1902	2.1898	2.1898	6.0359	4.9273	4.9279
C4	2.7165	1.4805	4.1968		4.9730	1.5416	4.6869	4.6863	1.1079	1.1079	6.0359	4.9273	4.9279	2.1902	2.1898	2.1898
C5	2.5120	3.5908	1.5416	4.9730		5.3266	2.1814	2.1814	5.5751	5.5746	1.1058	1.1053	1.1053	6.4323	5.0942	5.0947
C6	3.5908	2.5120	4.9730	1.5416	5.3266		5.5751	5.5746	2.1814	2.1814	6.4323	5.0942	5.0947	1.1058	1.1053	1.1053
H7	2.1202	3.2566	1.1079	4.6869	2.1814	5.5751		1.7747	5.2508	4.9413	2.5171	3.1024	2.5396	6.6020	5.4215	5.7073
H8	2.1202	3.2558	1.1079	4.6863	2.1814	5.5746	1.7747		4.9413	5.2497	2.5171	2.5396	3.1024	6.6015	5.7063	5.4215
H9	3.2566	2.1202	4.6869	1.1079	5.5751	2.1814	5.2508	4.9413		1.7747	6.6020	5.4215	5.7073	2.5171	3.1024	2.5396
H10	3.2558	2.1202	4.6863	1.1079	5.5746	2.1814	4.9413	5.2497	1.7747		6.6015	5.7063	5.4215	2.5171	2.5396	3.1024
H11	3.4646	4.6174	2.1902	6.0359	1.1058	6.4323	2.5171	2.5171	6.6020	6.6015		1.7945	1.7945	7.5380	6.1820	6.1824
H12	2.7826	3.6714	2.1898	4.9273	1.1053	5.0942	3.1024	2.5396	5.4215	5.7063	1.7945		1.7893	6.1820	4.9753	4.6431
H13	2.7826	3.6722	2.1898	4.9279	1.1053	5.0947	2.5396	3.1024	5.7073	5.4215	1.7945	1.7893		6.1824	4.6431	4.9765
H14	4.6174	3.4646	6.0359	2.1902	6.4323	1.1058	6.6020	6.6015	2.5171	2.5171	7.5380	6.1820	6.1824		1.7945	1.7945
H15	3.6714	2.7826	4.9273	2.1898	5.0942	1.1053	5.4215	5.7063	3.1024	2.5396	6.1820	4.9753	4.6431	1.7945		1.7893
H16	3.6722	2.7826	4.9279	2.1898	5.0947	1.1053	5.7073	5.4215	2.5396	3.1024	6.1824	4.6431	4.9765	1.7945	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.068	C1	C3	C5	112.426
C1	C3	H7	109.143	C1	C3	H8	109.143
C2	C1	C3	179.068	C2	C4	C6	112.426
C2	C4	H9	109.143	C2	C4	H10	109.143
C3	C5	H11	110.564	C3	C5	H12	110.561
C3	C5	H13	110.561	C4	C6	H14	110.564
C4	C6	H15	110.561	C4	C6	H16	110.561
C5	C3	H7	109.753	C5	C3	H8	109.753
C6	C4	H9	109.753	C6	C4	H10	109.753
H7	C3	H8	106.440	H9	C4	H10	106.440
H11	C5	H12	108.499	H11	C5	H13	108.499
H12	C5	H13	108.077	H14	C6	H15	108.499
H14	C6	H16	108.499	H15	C6	H15	0.000

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

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

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