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	hartrees
Energy at 0K	-233.068611
Energy at 298.15K	-233.078182
HF Energy	-233.068611
Nuclear repulsion energy	207.409969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2936	72.42
2	A	3228	2926	4.58
3	A	3198	2898	7.97
4	A	3175	2878	2.78
5	A	3166	2870	14.22
6	A	2526	2290	0.01
7	A	1621	1469	0.74
8	A	1611	1460	8.83
9	A	1603	1453	0.80
10	A	1535	1392	0.67
11	A	1474	1336	0.01
12	A	1397	1266	0.16
13	A	1209	1096	1.39
14	A	1176	1066	0.50
15	A	1049	951	0.02
16	A	847	768	0.98
17	A	738	669	0.12
18	A	575	521	0.39
19	A	329	299	5.77
20	A	236	214	0.33
21	A	145	131	3.91
22	A	10	9	0.01
23	B	3239	2936	24.52
24	B	3228	2926	102.98
25	B	3198	2899	2.53
26	B	3174	2877	46.82
27	B	3166	2870	66.77
28	B	1621	1469	3.94
29	B	1610	1460	2.81
30	B	1603	1453	5.30
31	B	1536	1392	2.26
32	B	1479	1340	42.54
33	B	1396	1265	0.08
34	B	1220	1106	3.98
35	B	1204	1092	0.39
36	B	1161	1053	2.35
37	B	979	887	0.07
38	B	850	770	0.35
39	B	572	518	2.92
40	B	414	376	4.55
41	B	250	227	0.01
42	B	124	112	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.165	0.568	-0.302
C2	0.165	-0.568	-0.302
C3	-0.517	1.989	-0.270
C4	0.517	-1.989	-0.270
C5	0.517	2.864	0.441
C6	-0.517	-2.864	0.441
H7	-0.649	2.342	-1.288
H8	-1.483	2.103	0.213
H9	0.649	-2.342	-1.288
H10	1.483	-2.103	0.213
H11	0.211	3.903	0.436
H12	0.644	2.557	1.471
H13	1.483	2.796	-0.045
H14	-0.211	-3.903	0.436
H15	-0.644	-2.557	1.471
H16	-1.483	-2.796	-0.045

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.1825	1.4651	2.6469	2.5078	3.5284	2.0865	2.0880	3.1780	3.1805	3.4370	2.7849	2.7834	4.5318	3.6244	3.6217
C2	1.1825		2.6469	1.4651	3.5284	2.5078	3.1780	3.1805	2.0865	2.0880	4.5318	3.6244	3.6217	3.4370	2.7849	2.7834
C3	1.4651	2.6469		4.1112	1.5293	4.9048	1.0858	1.0858	4.5996	4.5807	2.1658	2.1680	2.1680	5.9428	4.8699	4.8872
C4	2.6469	1.4651	4.1112		4.9048	1.5293	4.5996	4.5807	1.0858	1.0858	5.9428	4.8699	4.8872	2.1658	2.1680	2.1680
C5	2.5078	3.5284	1.5293	4.9048		5.8199	2.1500	2.1522	5.4865	5.0649	1.0839	1.0827	1.0827	6.8061	5.6382	6.0222
C6	3.5284	2.5078	4.9048	1.5293	5.8199		5.4865	5.0649	2.1500	2.1522	6.8061	5.6382	6.0222	1.0839	1.0827	1.0827
H7	2.0865	3.1780	1.0858	4.5996	2.1500	5.4865		1.7339	4.8598	5.1531	2.4801	3.0550	2.5095	6.4933	5.6223	5.3514
H8	2.0880	3.1805	1.0858	4.5807	2.1522	5.0649	1.7339		5.1531	5.1469	2.4823	2.5126	3.0566	6.1437	4.8992	4.9059
H9	3.1780	2.0865	4.5996	1.0858	5.4865	2.1500	4.8598	5.1531		1.7339	6.4933	5.6223	5.3514	2.4801	3.0550	2.5095
H10	3.1805	2.0880	4.5807	1.0858	5.0649	2.1522	5.1531	5.1469	1.7339		6.1437	4.8992	4.9059	2.4823	2.5126	3.0566
H11	3.4370	4.5318	2.1658	5.9428	1.0839	6.8061	2.4801	2.4823	6.4933	6.1437		1.7531	1.7530	7.8182	6.5982	6.9269
H12	2.7849	3.6244	2.1680	4.8699	1.0827	5.6382	3.0550	2.5126	5.6223	4.8992	1.7531		1.7491	6.5982	5.2730	5.9557
H13	2.7834	3.6217	2.1680	4.8872	1.0827	6.0222	2.5095	3.0566	5.3514	4.9059	1.7530	1.7491		6.9269	5.9557	6.3297
H14	4.5318	3.4370	5.9428	2.1658	6.8061	1.0839	6.4933	6.1437	2.4801	2.4823	7.8182	6.5982	6.9269		1.7531	1.7530
H15	3.6244	2.7849	4.8699	2.1680	5.6382	1.0827	5.6223	4.8992	3.0550	2.5126	6.5982	5.2730	5.9557	1.7531		1.7491
H16	3.6217	2.7834	4.8872	2.1680	6.0222	1.0827	5.3514	4.9059	2.5095	3.0566	6.9269	5.9557	6.3297	1.7530	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.354	C1	C3	C5	113.737
C1	C3	H7	108.850	C1	C3	H8	108.969
C2	C1	C3	177.354	C2	C4	C6	113.737
C2	C4	H9	108.850	C2	C4	H10	108.969
C3	C5	H11	110.805	C3	C5	H12	111.051
C3	C5	H13	111.049	C4	C6	H14	110.805
C4	C6	H15	111.051	C4	C6	H16	111.049
C5	C3	H7	109.430	C5	C3	H8	109.602
C6	C4	H9	109.430	C6	C4	H10	109.602
H7	C3	H8	105.959	H9	C4	H10	105.959
H11	C5	H12	108.027	H11	C5	H13	108.023
H12	C5	H13	107.750	H14	C6	H15	108.027
H14	C6	H16	108.023	H15	C6	H15	0.000

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

using model chemistry: HF/Def2TZVPP

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
1	C	0.013
2	C	0.013
3	C	-0.185
4	C	-0.185
5	C	-0.145
6	C	-0.145
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.072
11	H	0.058
12	H	0.057
13	H	0.058
14	H	0.058
15	H	0.057
16	H	0.058

	x	y	z
x	8.495	-0.435	0.000
y	-0.435	13.698	0.000
z	0.000	0.000	8.144

<r²>	282.568
(<r²>)^1/2	16.810

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

using model chemistry: HF/Def2TZVPP

States and conformations

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