All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-390.384638
Energy at 298.15K	-390.408507
HF Energy	-389.342713
Nuclear repulsion energy	512.107223

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/3-21G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3098	3012	0.00
2	Ag	3032	2948	0.00
3	Ag	3031	2947	0.00
4	Ag	3022	2938	0.00
5	Ag	3016	2933	0.00
6	Ag	3015	2931	0.00
7	Ag	1587	1543	0.00
8	Ag	1579	1536	0.00
9	Ag	1570	1527	0.00
10	Ag	1566	1523	0.00
11	Ag	1562	1519	0.00
12	Ag	1479	1438	0.00
13	Ag	1429	1389	0.00
14	Ag	1421	1382	0.00
15	Ag	1400	1361	0.00
16	Ag	1331	1294	0.00
17	Ag	1166	1134	0.00
18	Ag	1055	1026	0.00
19	Ag	1052	1023	0.00
20	Ag	1031	1003	0.00
21	Ag	986	959	0.00
22	Ag	886	862	0.00
23	Ag	511	497	0.00
24	Ag	368	357	0.00
25	Ag	221	215	0.00
26	Ag	135	131	0.00
27	Au	3100	3014	145.04
28	Au	3085	2999	95.17
29	Au	3069	2984	2.05
30	Au	3051	2967	0.02
31	Au	3040	2956	0.03
32	Au	1582	1538	12.80
33	Au	1388	1350	0.15
34	Au	1381	1342	0.56
35	Au	1348	1311	0.07
36	Au	1278	1243	0.07
37	Au	1105	1075	0.21
38	Au	975	948	0.73
39	Au	838	814	0.94
40	Au	757	736	1.72
41	Au	738	717	8.47
42	Au	251	244	0.00
43	Au	159	154	0.00
44	Au	133	129	0.00
45	Au	55	54	0.00
46	Au	31	30	0.00
47	Bg	3100	3014	0.00
48	Bg	3077	2992	0.00
49	Bg	3060	2975	0.00
50	Bg	3044	2960	0.00
51	Bg	3039	2954	0.00
52	Bg	1582	1538	0.00
53	Bg	1389	1351	0.00
54	Bg	1375	1337	0.00
55	Bg	1371	1333	0.00
56	Bg	1314	1278	0.00
57	Bg	1253	1218	0.00
58	Bg	1046	1017	0.00
59	Bg	903	878	0.00
60	Bg	787	765	0.00
61	Bg	743	723	0.00
62	Bg	250	243	0.00
63	Bg	169	165	0.00
64	Bg	112	109	0.00
65	Bg	79	77	0.00
66	Bu	3098	3012	69.48
67	Bu	3032	2948	159.62
68	Bu	3031	2947	27.50
69	Bu	3027	2943	19.95
70	Bu	3018	2934	1.84
71	Bu	3015	2931	0.04
72	Bu	1588	1544	14.70
73	Bu	1584	1540	1.24
74	Bu	1575	1531	0.79
75	Bu	1566	1523	0.14
76	Bu	1563	1519	0.00
77	Bu	1478	1438	6.77
78	Bu	1427	1387	0.82
79	Bu	1421	1381	1.23
80	Bu	1369	1331	0.18
81	Bu	1288	1252	1.19
82	Bu	1138	1107	15.32
83	Bu	1054	1024	0.10
84	Bu	1024	996	0.20
85	Bu	963	937	0.24
86	Bu	903	878	2.74
87	Bu	484	471	0.06
88	Bu	402	391	0.13
89	Bu	245	239	0.04
90	Bu	52	51	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67474.5 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 65605.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G

A	B	C
0.27592	0.00827	0.00816

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.777	0.000
C2	0.000	-0.777	0.000
C3	-1.434	1.374	0.000
C4	1.434	-1.374	0.000
C5	-1.434	2.927	0.000
C6	1.434	-2.927	0.000
C7	-2.867	3.526	0.000
C8	2.867	-3.526	0.000
C9	-2.852	5.080	0.000
C10	2.852	-5.080	0.000
H11	0.543	1.139	0.888
H12	0.543	1.139	-0.888
H13	-0.543	-1.139	0.888
H14	-0.543	-1.139	-0.888
H15	-1.977	1.011	-0.888
H16	-1.977	1.011	0.888
H17	1.977	-1.011	-0.888
H18	1.977	-1.011	0.888
H19	-0.890	3.289	0.888
H20	-0.890	3.289	-0.888
H21	0.890	-3.289	0.888
H22	0.890	-3.289	-0.888
H23	-3.408	3.161	-0.887
H24	-3.408	3.161	0.887
H25	3.408	-3.161	-0.887
H26	3.408	-3.161	0.887
H27	-3.874	5.485	0.000
H28	-2.329	5.456	0.891
H29	-2.329	5.456	-0.891
H30	3.874	-5.485	0.000
H31	2.329	-5.456	0.891
H32	2.329	-5.456	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
C1		1.5533	1.5532	2.5847	2.5844	3.9714	3.9719	5.1701	5.1624	6.5140	1.1025	1.1025	2.1803	2.1803	2.1802	2.1802	2.8100	2.8100	2.8098	2.8098	4.2561	4.2561	4.2526	4.2526	5.2825	5.2825	6.0972	5.3019	5.3019	7.3632	6.7127	6.7127
C2	1.5533		2.5847	1.5532	3.9714	2.5844	5.1701	3.9719	6.5140	5.1624	2.1803	2.1803	1.1025	1.1025	2.8100	2.8100	2.1802	2.1802	4.2561	4.2561	2.8098	2.8098	5.2825	5.2825	4.2526	4.2526	7.3632	6.7127	6.7127	6.0972	5.3019	5.3019
C3	1.5532	2.5847		3.9716	1.5530	5.1691	2.5854	6.5194	3.9680	7.7471	2.1803	2.1803	2.8100	2.8100	1.1025	1.1025	4.2561	4.2561	2.1803	2.1803	5.2855	5.2855	2.8066	2.8066	6.6928	6.6928	4.7808	4.2728	4.2728	8.6728	7.8482	7.8482
C4	2.5847	1.5532	3.9716		5.1691	1.5530	6.5194	2.5854	7.7471	3.9680	2.8100	2.8100	2.1803	2.1803	4.2561	4.2561	1.1025	1.1025	5.2855	5.2855	2.1803	2.1803	6.6928	6.6928	2.8066	2.8066	8.6728	7.8482	7.8482	4.7808	4.2728	4.2728
C5	2.5844	3.9714	1.5530	5.1691		6.5183	1.5531	7.7545	2.5780	9.0815	2.8097	2.8097	4.2559	4.2559	2.1802	2.1802	5.2853	5.2853	1.1025	1.1025	6.6957	6.6957	2.1770	2.1770	7.8287	7.8287	3.5353	2.8267	2.8267	9.9465	9.2314	9.2314
C6	3.9714	2.5844	5.1691	1.5530	6.5183		7.7545	1.5531	9.0815	2.5780	4.2559	4.2559	2.8097	2.8097	5.2853	5.2853	2.1802	2.1802	6.6957	6.6957	1.1025	1.1025	7.8287	7.8287	2.1770	2.1770	9.9465	9.2314	9.2314	3.5353	2.8267	2.8267
C7	3.9719	5.1701	2.5854	6.5194	1.5531	7.7545		9.0884	1.5541	10.3325	4.2562	4.2562	5.2865	5.2865	2.8111	2.8111	6.6963	6.6963	2.1797	2.1797	7.8327	7.8327	1.1014	1.1014	9.2125	9.2125	2.2030	2.1928	2.1928	11.2531	10.4142	10.4142
C8	5.1701	3.9719	6.5194	2.5854	7.7545	1.5531	9.0884		10.3325	1.5541	5.2865	5.2865	4.2562	4.2562	6.6963	6.6963	2.8111	2.8111	7.8327	7.8327	2.1797	2.1797	9.2125	9.2125	1.1014	1.1014	11.2531	10.4142	10.4142	2.2030	2.1928	2.1928
C9	5.1624	6.5140	3.9680	7.7471	2.5780	9.0815	1.5541	10.3325		11.6512	5.2770	5.2770	6.6926	6.6926	4.2551	4.2551	7.8239	7.8239	2.8003	2.8003	9.2107	9.2107	2.1861	2.1861	10.3865	10.3865	1.0992	1.0997	1.0997	12.5241	11.7741	11.7741
C10	6.5140	5.1624	7.7471	3.9680	9.0815	2.5780	10.3325	1.5541	11.6512		6.6926	6.6926	5.2770	5.2770	7.8239	7.8239	4.2551	4.2551	9.2107	9.2107	2.8003	2.8003	10.3865	10.3865	2.1861	2.1861	12.5241	11.7741	11.7741	1.0992	1.0997	1.0997
H11	1.1025	2.1803	2.1803	2.8100	2.8097	4.2559	4.2562	5.2865	5.2770	6.6926		1.7763	2.5240	3.0863	3.0863	2.5239	3.1361	2.5846	2.5845	3.1360	4.4421	4.7840	4.7804	4.4385	5.4631	5.1666	6.2601	5.1849	5.4817	7.4673	6.8321	7.0600
H12	1.1025	2.1803	2.1803	2.8100	2.8097	4.2559	4.2562	5.2865	5.2770	6.6926	1.7763		3.0863	2.5240	2.5239	3.0863	2.5846	3.1361	3.1360	2.5845	4.7840	4.4421	4.4385	4.7804	5.1666	5.4631	6.2601	5.4817	5.1849	7.4673	7.0600	6.8321
H13	2.1803	1.1025	2.8100	2.1803	4.2559	2.8097	5.2865	4.2562	6.6926	5.2770	2.5240	3.0863		1.7763	3.1361	2.5846	3.0863	2.5239	4.4421	4.7840	2.5845	3.1360	5.4631	5.1666	4.7804	4.4385	7.4673	6.8321	7.0600	6.2601	5.1849	5.4817
H14	2.1803	1.1025	2.8100	2.1803	4.2559	2.8097	5.2865	4.2562	6.6926	5.2770	3.0863	2.5240	1.7763		2.5846	3.1361	2.5239	3.0863	4.7840	4.4421	3.1360	2.5845	5.1666	5.4631	4.4385	4.7804	7.4673	7.0600	6.8321	6.2601	5.4817	5.1849
H15	2.1802	2.8100	1.1025	4.2561	2.1802	5.2853	2.8111	6.6963	4.2551	7.8239	3.0863	2.5239	3.1361	2.5846		1.7762	4.4419	4.7839	3.0864	2.5242	5.4658	5.1692	2.5820	3.1334	6.8124	7.0399	4.9397	4.8002	4.4582	8.7880	7.9707	7.7695
H16	2.1802	2.8100	1.1025	4.2561	2.1802	5.2853	2.8111	6.6963	4.2551	7.8239	2.5239	3.0863	2.5846	3.1361	1.7762		4.7839	4.4419	2.5242	3.0864	5.1692	5.4658	3.1334	2.5820	7.0399	6.8124	4.9397	4.4582	4.8002	8.7880	7.7695	7.9707
H17	2.8100	2.1802	4.2561	1.1025	5.2853	2.1802	6.6963	2.8111	7.8239	4.2551	3.1361	2.5846	3.0863	2.5239	4.4419	4.7839		1.7762	5.4658	5.1692	3.0864	2.5242	6.8124	7.0399	2.5820	3.1334	8.7880	7.9707	7.7695	4.9397	4.8002	4.4582
H18	2.8100	2.1802	4.2561	1.1025	5.2853	2.1802	6.6963	2.8111	7.8239	4.2551	2.5846	3.1361	2.5239	3.0863	4.7839	4.4419	1.7762		5.1692	5.4658	2.5242	3.0864	7.0399	6.8124	3.1334	2.5820	8.7880	7.7695	7.9707	4.9397	4.4582	4.8002
H19	2.8098	4.2561	2.1803	5.2855	1.1025	6.6957	2.1797	7.8327	2.8003	9.2107	2.5845	3.1360	4.4421	4.7840	3.0864	2.5242	5.4658	5.1692		1.7759	6.8157	7.0432	3.0833	2.5211	7.9518	7.7511	3.8093	2.6004	3.1507	10.0239	9.3188	9.4871
H20	2.8098	4.2561	2.1803	5.2855	1.1025	6.6957	2.1797	7.8327	2.8003	9.2107	3.1360	2.5845	4.7840	4.4421	2.5242	3.0864	5.1692	5.4658	1.7759		7.0432	6.8157	2.5211	3.0833	7.7511	7.9518	3.8093	3.1507	2.6004	10.0239	9.4871	9.3188
H21	4.2561	2.8098	5.2855	2.1803	6.6957	1.1025	7.8327	2.1797	9.2107	2.8003	4.4421	4.7840	2.5845	3.1360	5.4658	5.1692	3.0864	2.5242	6.8157	7.0432		1.7759	7.9518	7.7511	3.0833	2.5211	10.0239	9.3188	9.4871	3.8093	2.6004	3.1507
H22	4.2561	2.8098	5.2855	2.1803	6.6957	1.1025	7.8327	2.1797	9.2107	2.8003	4.7840	4.4421	3.1360	2.5845	5.1692	5.4658	2.5242	3.0864	7.0432	6.8157	1.7759		7.7511	7.9518	2.5211	3.0833	10.0239	9.4871	9.3188	3.8093	3.1507	2.6004
H23	4.2526	5.2825	2.8066	6.6928	2.1770	7.8287	1.1014	9.2125	2.1861	10.3865	4.7804	4.4385	5.4631	5.1666	2.5820	3.1334	6.8124	7.0399	3.0833	2.5211	7.9518	7.7511		1.7743	9.2962	9.4640	2.5312	3.0974	2.5361	11.3385	10.5031	10.3515
H24	4.2526	5.2825	2.8066	6.6928	2.1770	7.8287	1.1014	9.2125	2.1861	10.3865	4.4385	4.7804	5.1666	5.4631	3.1334	2.5820	7.0399	6.8124	2.5211	3.0833	7.7511	7.9518	1.7743		9.4640	9.2962	2.5312	2.5361	3.0974	11.3385	10.3515	10.5031
H25	5.2825	4.2526	6.6928	2.8066	7.8287	2.1770	9.2125	1.1014	10.3865	2.1861	5.4631	5.1666	4.7804	4.4385	6.8124	7.0399	2.5820	3.1334	7.9518	7.7511	3.0833	2.5211	9.2962	9.4640		1.7743	11.3385	10.5031	10.3515	2.5312	3.0974	2.5361
H26	5.2825	4.2526	6.6928	2.8066	7.8287	2.1770	9.2125	1.1014	10.3865	2.1861	5.1666	5.4631	4.4385	4.7804	7.0399	6.8124	3.1334	2.5820	7.7511	7.9518	2.5211	3.0833	9.4640	9.2962	1.7743		11.3385	10.3515	10.5031	2.5312	2.5361	3.0974
H27	6.0972	7.3632	4.7808	8.6728	3.5353	9.9465	2.2030	11.2531	1.0992	12.5241	6.2601	6.2601	7.4673	7.4673	4.9397	4.9397	8.7880	8.7880	3.8093	3.8093	10.0239	10.0239	2.5312	2.5312	11.3385	11.3385		1.7838	1.7838	13.4303	12.6083	12.6083
H28	5.3019	6.7127	4.2728	7.8482	2.8267	9.2314	2.1928	10.4142	1.0997	11.7741	5.1849	5.4817	6.8321	7.0600	4.8002	4.4582	7.9707	7.7695	2.6004	3.1507	9.3188	9.4871	3.0974	2.5361	10.5031	10.3515	1.7838		1.7823	12.6083	11.8639	11.9970
H29	5.3019	6.7127	4.2728	7.8482	2.8267	9.2314	2.1928	10.4142	1.0997	11.7741	5.4817	5.1849	7.0600	6.8321	4.4582	4.8002	7.7695	7.9707	3.1507	2.6004	9.4871	9.3188	2.5361	3.0974	10.3515	10.5031	1.7838	1.7823		12.6083	11.9970	11.8639
H30	7.3632	6.0972	8.6728	4.7808	9.9465	3.5353	11.2531	2.2030	12.5241	1.0992	7.4673	7.4673	6.2601	6.2601	8.7880	8.7880	4.9397	4.9397	10.0239	10.0239	3.8093	3.8093	11.3385	11.3385	2.5312	2.5312	13.4303	12.6083	12.6083		1.7838	1.7838
H31	6.7127	5.3019	7.8482	4.2728	9.2314	2.8267	10.4142	2.1928	11.7741	1.0997	6.8321	7.0600	5.1849	5.4817	7.9707	7.7695	4.8002	4.4582	9.3188	9.4871	2.6004	3.1507	10.5031	10.3515	3.0974	2.5361	12.6083	11.8639	11.9970	1.7838		1.7823
H32	6.7127	5.3019	7.8482	4.2728	9.2314	2.8267	10.4142	2.1928	11.7741	1.0997	7.0600	6.8321	5.4817	5.1849	7.7695	7.9707	4.4582	4.8002	9.4871	9.3188	3.1507	2.6004	10.3515	10.5031	2.5361	3.0974	12.6083	11.9970	11.8639	1.7838	1.7823

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.618		C1	C2	H13	109.186
C1	C2	H14	109.186		C1	C3	C5	112.609
C1	C3	H15	109.185		C1	C3	H16	109.185
C2	C1	C3	112.618		C2	C1	H11	109.186
C2	C1	H12	109.186		C2	C4	C6	112.609
C2	C4	H17	109.185		C2	C4	H18	109.185
C3	C1	H11	109.188		C3	C1	H12	109.188
C3	C5	C7	112.679		C3	C5	H19	109.206
C3	C5	H20	109.206		C4	C2	H13	109.188
C4	C2	H14	109.188		C4	C6	C8	112.679
C4	C6	H21	109.206		C4	C6	H22	109.206
C5	C3	H15	109.197		C5	C3	H16	109.197
C5	C7	C9	112.134		C5	C7	H23	108.998
C5	C7	H24	108.998		C6	C4	H17	109.197
C6	C4	H18	109.197		C6	C8	C10	112.134
C6	C8	H25	108.998		C6	C8	H26	108.998
C7	C5	H19	109.152		C7	C5	H20	109.152
C7	C9	H27	111.097		C7	C9	H28	110.269
C7	C9	H29	110.269		C8	C6	H21	109.152
C8	C6	H22	109.152		C8	C10	H30	111.097
C8	C10	H31	110.269		C8	C10	H32	110.269
C9	C7	H23	109.640		C9	C7	H24	109.640
C10	C8	H25	109.640		C10	C8	H26	109.640
H11	C1	H12	107.335		H13	C2	H14	107.335
H15	C3	H16	107.329		H17	C4	H18	107.329
H19	C5	H20	107.300		H21	C6	H22	107.300
H23	C7	H24	107.306		H25	C8	H26	107.306
H27	C9	H28	108.430		H27	C9	H29	108.430
H28	C9	H29	108.268		H30	C10	H31	108.430
H30	C10	H32	108.430		H31	C10	H32	108.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability