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	hartrees
Energy at 0K	-39.058924
Energy at 298.15K	-39.068007
HF Energy	-38.561907
Nuclear repulsion energy	112.956718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3455	3339	32.49
2	A'	3127	3022	70.20
3	A'	3045	2942	96.21
4	A'	3038	2936	6.17
5	A'	3031	2929	19.31
6	A'	3024	2922	56.35
7	A'	2047	1978	0.81
8	A'	1534	1482	8.67
9	A'	1525	1473	2.22
10	A'	1518	1467	0.60
11	A'	1515	1464	0.38
12	A'	1452	1403	4.59
13	A'	1427	1379	0.74
14	A'	1397	1350	2.82
15	A'	1305	1261	2.54
16	A'	1136	1098	5.18
17	A'	1081	1045	0.16
18	A'	1027	992	0.76
19	A'	926	895	0.25
20	A'	900	869	5.78
21	A'	646	625	87.72
22	A'	471	455	2.22
23	A'	377	364	0.11
24	A'	240	231	0.80
25	A'	98	95	0.09
26	A"	3131	3025	172.77
27	A"	3119	3013	22.36
28	A"	3099	2994	0.01
29	A"	3085	2981	7.16
30	A"	1529	1477	8.11
31	A"	1345	1300	0.03
32	A"	1333	1288	0.55
33	A"	1267	1225	0.04
34	A"	1150	1111	0.29
35	A"	958	926	0.31
36	A"	817	789	0.86
37	A"	741	716	2.95
38	A"	649	627	88.09
39	A"	237	229	1.76
40	A"	217	210	1.24
41	A"	106	102	0.01
42	A"	82	79	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.216	2.716	0.000
H2	2.205	3.224	0.000
H3	0.654	3.049	0.900
H4	0.654	3.049	-0.900
C5	1.383	1.154	0.000
H6	1.965	0.839	0.897
H7	1.965	0.839	-0.897
C8	0.000	0.412	0.000
H9	-0.589	0.713	0.897
H10	-0.589	0.713	-0.897
C11	0.168	-1.155	0.000
H12	0.751	-1.462	0.897
H13	0.751	-1.462	-0.897
C14	-2.342	-2.371	0.000
H15	-3.317	-2.825	0.000
C16	-1.166	-1.869	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1115	1.1122	1.1122	1.5708	2.2111	2.2111	2.6049	2.8412	2.8412	4.0103	4.2979	4.2979	6.2076	7.1592	5.1668
H2	1.1115		1.8017	1.8017	2.2275	2.5598	2.5598	3.5731	3.8616	3.8616	4.8297	4.9873	4.9873	7.2094	8.1905	6.1074
H3	1.1122	1.8017		1.7997	2.2207	2.5697	3.1357	2.8616	2.6457	3.1980	4.3264	4.5115	4.8561	6.2575	7.1472	5.3204
H4	1.1122	1.8017	1.7997		2.2207	3.1357	2.5697	2.8616	3.1980	2.6457	4.3264	4.8561	4.5115	6.2575	7.1472	5.3204
C5	1.5708	2.2275	2.2207	2.2207		1.1150	1.1150	1.5689	2.2099	2.2099	2.6090	2.8362	2.8362	5.1279	6.1579	3.9538
H6	2.2111	2.5598	2.5697	3.1357	1.1150		1.7943	2.2015	2.5563	3.1229	2.8300	2.6008	3.1595	5.4455	6.4904	4.2352
H7	2.2111	2.5598	3.1357	2.5697	1.1150	1.7943		2.2015	3.1229	2.5563	2.8300	3.1595	2.6008	5.4455	6.4904	4.2352
C8	2.6049	3.5731	2.8616	2.8616	1.5689	2.2015	2.2015		1.1140	1.1140	1.5762	2.2090	2.2090	3.6374	4.6351	2.5620
H9	2.8412	3.8616	2.6457	3.1980	2.2099	2.5563	3.1229	1.1140		1.7935	2.2057	2.5540	3.1209	3.6590	4.5572	2.7936
H10	2.8412	3.8616	3.1980	2.6457	2.2099	3.1229	2.5563	1.1140	1.7935		2.2057	3.1209	2.5540	3.6590	4.5572	2.7936
C11	4.0103	4.8297	4.3264	4.3264	2.6090	2.8300	2.8300	1.5762	2.2057	2.2057		1.1129	1.1129	2.7887	3.8643	1.5127
H12	4.2979	4.9873	4.5115	4.8561	2.8362	2.6008	3.1595	2.2090	2.5540	3.1209	1.1129		1.7936	3.3463	4.3831	2.1552
H13	4.2979	4.9873	4.8561	4.5115	2.8362	3.1595	2.6008	2.2090	3.1209	2.5540	1.1129	1.7936		3.3463	4.3831	2.1552
C14	6.2076	7.2094	6.2575	6.2575	5.1279	5.4455	5.4455	3.6374	3.6590	3.6590	2.7887	3.3463	3.3463		1.0756	1.2787
H15	7.1592	8.1905	7.1472	7.1472	6.1579	6.4904	6.4904	4.6351	4.5572	4.5572	3.8643	4.3831	4.3831	1.0756		2.3540
C16	5.1668	6.1074	5.3204	5.3204	3.9538	4.2352	4.2352	2.5620	2.7936	2.7936	1.5127	2.1552	2.1552	1.2787	2.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.660	C1	C5	H7	109.660
C1	C5	C8	112.132	H2	C1	H3	108.231
H2	C1	H4	108.231	H2	C1	C5	111.128
H3	C1	H4	108.014	H3	C1	C5	110.565
H4	C1	C5	110.565	C5	C8	H9	109.752
C5	C8	H10	109.752	C5	C8	C11	112.104
H6	C5	H7	107.152	H6	C5	C8	109.053
H7	C5	C8	109.053	C8	C11	H12	109.253
C8	C11	H13	109.253	C8	C11	C16	112.060
H9	C8	H10	107.222	H9	C8	C11	108.941
H10	C8	C11	108.941	C11	C16	C14	174.935
H12	C11	H13	107.377	H12	C11	C16	109.391
H13	C11	C16	109.391	H15	C14	C16	178.100

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: MP2/CEP-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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All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)