All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-394.272820
Energy at 298.15K	-394.296341
HF Energy	-394.272820
Nuclear repulsion energy	513.400329

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 B3LYP/SDD

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	3120	2999	0.00
2	Ag	3029	2912	0.00
3	Ag	3026	2909	0.00
4	Ag	3015	2898	0.00
5	Ag	3012	2895	0.00
6	Ag	3008	2892	0.00
7	Ag	1534	1474	0.00
8	Ag	1525	1466	0.00
9	Ag	1516	1457	0.00
10	Ag	1511	1453	0.00
11	Ag	1508	1450	0.00
12	Ag	1434	1378	0.00
13	Ag	1402	1348	0.00
14	Ag	1398	1344	0.00
15	Ag	1363	1310	0.00
16	Ag	1297	1246	0.00
17	Ag	1160	1115	0.00
18	Ag	1098	1056	0.00
19	Ag	1092	1050	0.00
20	Ag	1041	1001	0.00
21	Ag	1029	989	0.00
22	Ag	899	864	0.00
23	Ag	501	482	0.00
24	Ag	357	343	0.00
25	Ag	220	211	0.00
26	Ag	134	128	0.00
27	Au	3120	2999	259.29
28	Au	3098	2978	222.83
29	Au	3077	2958	5.52
30	Au	3055	2936	0.01
31	Au	3042	2924	0.00
32	Au	1521	1462	22.81
33	Au	1335	1283	0.02
34	Au	1327	1276	0.85
35	Au	1296	1246	0.05
36	Au	1236	1188	0.21
37	Au	1058	1017	0.34
38	Au	939	903	1.42
39	Au	815	784	2.15
40	Au	749	720	4.43
41	Au	738	710	16.34
42	Au	235	226	0.00
43	Au	141	136	0.00
44	Au	118	114	0.01
45	Au	48	46	0.00
46	Au	29	27	0.01
47	Bg	3119	2999	0.00
48	Bg	3088	2968	0.00
49	Bg	3065	2946	0.00
50	Bg	3047	2929	0.00
51	Bg	3039	2922	0.00
52	Bg	1521	1462	0.00
53	Bg	1335	1283	0.00
54	Bg	1323	1272	0.00
55	Bg	1318	1267	0.00
56	Bg	1267	1218	0.00
57	Bg	1217	1170	0.00
58	Bg	1004	965	0.00
59	Bg	874	840	0.00
60	Bg	772	742	0.00
61	Bg	741	712	0.00
62	Bg	234	225	0.00
63	Bg	149	143	0.00
64	Bg	97	93	0.00
65	Bg	72	70	0.00
66	Bu	3120	2999	127.29
67	Bu	3029	2912	55.84
68	Bu	3028	2910	339.03
69	Bu	3020	2903	21.30
70	Bu	3011	2895	1.89
71	Bu	3008	2892	0.25
72	Bu	1536	1477	35.67
73	Bu	1529	1470	4.04
74	Bu	1520	1461	3.08
75	Bu	1512	1454	0.46
76	Bu	1508	1450	0.06
77	Bu	1434	1378	19.34
78	Bu	1403	1348	1.41
79	Bu	1386	1333	0.83
80	Bu	1331	1279	0.07
81	Bu	1259	1210	5.37
82	Bu	1127	1083	22.11
83	Bu	1096	1054	0.78
84	Bu	1069	1027	0.29
85	Bu	993	955	0.07
86	Bu	911	875	8.23
87	Bu	473	454	0.12
88	Bu	397	382	0.19
89	Bu	239	230	0.09
90	Bu	56	54	0.02

Unscaled Zero Point Vibrational Energy (zpe) 66739.0 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 64156.2 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 B3LYP/SDD

A	B	C
0.28032	0.00830	0.00818

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.772	0.000
C2	-0.002	-0.772	0.000
C3	-1.415	1.386	0.000
C4	1.415	-1.386	0.000
C5	-1.415	2.930	0.000
C6	1.415	-2.930	0.000
C7	-2.834	3.541	0.000
C8	2.834	-3.541	0.000
C9	-2.826	5.084	0.000
C10	2.826	-5.084	0.000
H11	0.555	1.134	0.882
H12	0.555	1.134	-0.882
H13	-0.555	-1.134	0.882
H14	-0.555	-1.134	-0.882
H15	-1.968	1.023	-0.882
H16	-1.968	1.023	0.882
H17	1.968	-1.023	-0.882
H18	1.968	-1.023	0.882
H19	-0.864	3.294	0.882
H20	-0.864	3.294	-0.882
H21	0.864	-3.294	0.882
H22	0.864	-3.294	-0.882
H23	-3.385	3.176	-0.881
H24	-3.385	3.176	0.881
H25	3.385	-3.176	-0.881
H26	3.385	-3.176	0.881
H27	-3.846	5.491	0.000
H28	-2.308	5.474	0.887
H29	-2.308	5.474	-0.887
H30	3.846	-5.491	0.000
H31	2.308	-5.474	0.887
H32	2.308	-5.474	-0.887

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		1.5441	1.5442	2.5794	2.5813	3.9623	3.9630	5.1594	5.1563	6.5013	1.1021	1.1021	2.1728	2.1728	2.1726	2.1726	2.8044	2.8044	2.8085	2.8085	4.2491	4.2491	4.2456	4.2456	5.2736	5.2736	6.0889	5.3132	5.3132	7.3488	6.7171	6.7171
C2	1.5441		2.5794	1.5442	3.9623	2.5813	5.1594	3.9630	6.5013	5.1563	2.1728	2.1728	1.1021	1.1021	2.8044	2.8044	2.1726	2.1726	4.2491	4.2491	2.8085	2.8085	5.2736	5.2736	4.2456	4.2456	7.3488	6.7171	6.7171	6.0889	5.3132	5.3132
C3	1.5442	2.5794		3.9612	1.5440	5.1607	2.5800	6.5055	3.9582	7.7357	2.1730	2.1730	2.8049	2.8049	1.1022	1.1022	4.2455	4.2455	2.1736	2.1736	5.2793	5.2793	2.8040	2.8040	6.6804	6.6804	4.7711	4.2779	4.2779	8.6585	7.8552	7.8552
C4	2.5794	1.5442	3.9612		5.1607	1.5440	6.5055	2.5800	7.7357	3.9582	2.8049	2.8049	2.1730	2.1730	4.2455	4.2455	1.1022	1.1022	5.2793	5.2793	2.1736	2.1736	6.6804	6.6804	2.8040	2.8040	8.6585	7.8552	7.8552	4.7711	4.2779	4.2779
C5	2.5813	3.9623	1.5440	5.1607		6.5071	1.5445	7.7407	2.5750	9.0666	2.8075	2.8075	4.2464	4.2464	2.1724	2.1724	5.2768	5.2768	1.1022	1.1022	6.6863	6.6863	2.1715	2.1715	7.8166	7.8166	3.5312	2.8387	2.8387	9.9292	9.2342	9.2342
C6	3.9623	2.5813	5.1607	1.5440	6.5071		7.7407	1.5445	9.0666	2.5750	4.2464	4.2464	2.8075	2.8075	5.2768	5.2768	2.1724	2.1724	6.6863	6.6863	1.1022	1.1022	7.8166	7.8166	2.1715	2.1715	9.9292	9.2342	9.2342	3.5312	2.8387	2.8387
C7	3.9630	5.1594	2.5800	6.5055	1.5445	7.7407		9.0701	1.5432	10.3157	4.2486	4.2486	5.2750	5.2750	2.8049	2.8049	6.6827	6.6827	2.1724	2.1724	7.8208	7.8208	1.1012	1.1012	9.1959	9.1959	2.1975	2.1914	2.1914	11.2335	10.4158	10.4158
C8	5.1594	3.9630	6.5055	2.5800	7.7407	1.5445	9.0701		10.3157	1.5432	5.2750	5.2750	4.2486	4.2486	6.6827	6.6827	2.8049	2.8049	7.8208	7.8208	2.1724	2.1724	9.1959	9.1959	1.1012	1.1012	11.2335	10.4158	10.4158	2.1975	2.1914	2.1914
C9	5.1563	6.5013	3.9582	7.7357	2.5750	9.0666	1.5432	10.3157		11.6329	5.2732	5.2732	6.6783	6.6783	4.2434	4.2434	7.8134	7.8134	2.7983	2.7983	9.1969	9.1969	2.1741	2.1741	10.3721	10.3721	1.0982	1.0989	1.0989	12.5037	11.7734	11.7734
C10	6.5013	5.1563	7.7357	3.9582	9.0666	2.5750	10.3157	1.5432	11.6329		6.6783	6.6783	5.2732	5.2732	7.8134	7.8134	4.2434	4.2434	9.1969	9.1969	2.7983	2.7983	10.3721	10.3721	2.1741	2.1741	12.5037	11.7734	11.7734	1.0982	1.0989	1.0989
H11	1.1021	2.1728	2.1730	2.8049	2.8075	4.2464	4.2486	5.2750	5.2732	6.6783		1.7640	2.5249	3.0801	3.0801	2.5250	3.1242	2.5786	2.5841	3.1288	4.4390	4.7766	4.7747	4.4372	5.4497	5.1565	6.2551	5.1990	5.4917	7.4501	6.8369	7.0620
H12	1.1021	2.1728	2.1730	2.8049	2.8075	4.2464	4.2486	5.2750	5.2732	6.6783	1.7640		3.0801	2.5249	2.5250	3.0801	2.5786	3.1242	3.1288	2.5841	4.7766	4.4390	4.4372	4.7747	5.1565	5.4497	6.2551	5.4917	5.1990	7.4501	7.0620	6.8369
H13	2.1728	1.1021	2.8049	2.1730	4.2464	2.8075	5.2750	4.2486	6.6783	5.2732	2.5249	3.0801		1.7640	3.1242	2.5786	3.0801	2.5250	4.4390	4.7766	2.5841	3.1288	5.4497	5.1565	4.7747	4.4372	7.4501	6.8369	7.0620	6.2551	5.1990	5.4917
H14	2.1728	1.1021	2.8049	2.1730	4.2464	2.8075	5.2750	4.2486	6.6783	5.2732	3.0801	2.5249	1.7640		2.5786	3.1242	2.5250	3.0801	4.7766	4.4390	3.1288	2.5841	5.1565	5.4497	4.4372	4.7747	7.4501	7.0620	6.8369	6.2551	5.4917	5.1990
H15	2.1726	2.8044	1.1022	4.2455	2.1724	5.2768	2.8049	6.6827	4.2434	7.8134	3.0801	2.5250	3.1242	2.5786		1.7639	4.4356	4.7735	3.0805	2.5254	5.4558	5.1628	2.5779	3.1233	6.8031	7.0279	4.9266	4.8021	4.4644	8.7755	7.9762	7.7776
H16	2.1726	2.8044	1.1022	4.2455	2.1724	5.2768	2.8049	6.6827	4.2434	7.8134	2.5250	3.0801	2.5786	3.1242	1.7639		4.7735	4.4356	2.5254	3.0805	5.1628	5.4558	3.1233	2.5779	7.0279	6.8031	4.9266	4.4644	4.8021	8.7755	7.7776	7.9762
H17	2.8044	2.1726	4.2455	1.1022	5.2768	2.1724	6.6827	2.8049	7.8134	4.2434	3.1242	2.5786	3.0801	2.5250	4.4356	4.7735		1.7639	5.4558	5.1628	3.0805	2.5254	6.8031	7.0279	2.5779	3.1233	8.7755	7.9762	7.7776	4.9266	4.8021	4.4644
H18	2.8044	2.1726	4.2455	1.1022	5.2768	2.1724	6.6827	2.8049	7.8134	4.2434	2.5786	3.1242	2.5250	3.0801	4.7735	4.4356	1.7639		5.1628	5.4558	2.5254	3.0805	7.0279	6.8031	3.1233	2.5779	8.7755	7.7776	7.9762	4.9266	4.4644	4.8021
H19	2.8085	4.2491	2.1736	5.2793	1.1022	6.6863	2.1724	7.8208	2.7983	9.1969	2.5841	3.1288	4.4390	4.7766	3.0805	2.5254	5.4558	5.1628		1.7640	6.8110	7.0357	3.0784	2.5234	7.9390	7.7406	3.8075	2.6149	3.1570	10.0070	9.3243	9.4906
H20	2.8085	4.2491	2.1736	5.2793	1.1022	6.6863	2.1724	7.8208	2.7983	9.1969	3.1288	2.5841	4.7766	4.4390	2.5254	3.0805	5.1628	5.4558	1.7640		7.0357	6.8110	2.5234	3.0784	7.7406	7.9390	3.8075	3.1570	2.6149	10.0070	9.4906	9.3243
H21	4.2491	2.8085	5.2793	2.1736	6.6863	1.1022	7.8208	2.1724	9.1969	2.7983	4.4390	4.7766	2.5841	3.1288	5.4558	5.1628	3.0805	2.5254	6.8110	7.0357		1.7640	7.9390	7.7406	3.0784	2.5234	10.0070	9.3243	9.4906	3.8075	2.6149	3.1570
H22	4.2491	2.8085	5.2793	2.1736	6.6863	1.1022	7.8208	2.1724	9.1969	2.7983	4.7766	4.4390	3.1288	2.5841	5.1628	5.4558	2.5254	3.0805	7.0357	6.8110	1.7640		7.7406	7.9390	2.5234	3.0784	10.0070	9.4906	9.3243	3.8075	3.1570	2.6149
H23	4.2456	5.2736	2.8040	6.6804	2.1715	7.8166	1.1012	9.1959	2.1741	10.3721	4.7747	4.4372	5.4497	5.1565	2.5779	3.1233	6.8031	7.0279	3.0784	2.5234	7.9390	7.7406		1.7628	9.2833	9.4492	2.5194	3.0929	2.5375	11.3218	10.5054	10.3555
H24	4.2456	5.2736	2.8040	6.6804	2.1715	7.8166	1.1012	9.1959	2.1741	10.3721	4.4372	4.7747	5.1565	5.4497	3.1233	2.5779	7.0279	6.8031	2.5234	3.0784	7.7406	7.9390	1.7628		9.4492	9.2833	2.5194	2.5375	3.0929	11.3218	10.3555	10.5054
H25	5.2736	4.2456	6.6804	2.8040	7.8166	2.1715	9.1959	1.1012	10.3721	2.1741	5.4497	5.1565	4.7747	4.4372	6.8031	7.0279	2.5779	3.1233	7.9390	7.7406	3.0784	2.5234	9.2833	9.4492		1.7628	11.3218	10.5054	10.3555	2.5194	3.0929	2.5375
H26	5.2736	4.2456	6.6804	2.8040	7.8166	2.1715	9.1959	1.1012	10.3721	2.1741	5.1565	5.4497	4.4372	4.7747	7.0279	6.8031	3.1233	2.5779	7.7406	7.9390	2.5234	3.0784	9.4492	9.2833	1.7628		11.3218	10.3555	10.5054	2.5194	2.5375	3.0929
H27	6.0889	7.3488	4.7711	8.6585	3.5312	9.9292	2.1975	11.2335	1.0982	12.5037	6.2551	6.2551	7.4501	7.4501	4.9266	4.9266	8.7755	8.7755	3.8075	3.8075	10.0070	10.0070	2.5194	2.5194	11.3218	11.3218		1.7756	1.7756	13.4080	12.6053	12.6053
H28	5.3132	6.7171	4.2779	7.8552	2.8387	9.2342	2.1914	10.4158	1.0989	11.7734	5.1990	5.4917	6.8369	7.0620	4.8021	4.4644	7.9762	7.7776	2.6149	3.1570	9.3243	9.4906	3.0929	2.5375	10.5054	10.3555	1.7756		1.7739	12.6053	11.8815	12.0132
H29	5.3132	6.7171	4.2779	7.8552	2.8387	9.2342	2.1914	10.4158	1.0989	11.7734	5.4917	5.1990	7.0620	6.8369	4.4644	4.8021	7.7776	7.9762	3.1570	2.6149	9.4906	9.3243	2.5375	3.0929	10.3555	10.5054	1.7756	1.7739		12.6053	12.0132	11.8815
H30	7.3488	6.0889	8.6585	4.7711	9.9292	3.5312	11.2335	2.1975	12.5037	1.0982	7.4501	7.4501	6.2551	6.2551	8.7755	8.7755	4.9266	4.9266	10.0070	10.0070	3.8075	3.8075	11.3218	11.3218	2.5194	2.5194	13.4080	12.6053	12.6053		1.7756	1.7756
H31	6.7171	5.3132	7.8552	4.2779	9.2342	2.8387	10.4158	2.1914	11.7734	1.0989	6.8369	7.0620	5.1990	5.4917	7.9762	7.7776	4.8021	4.4644	9.3243	9.4906	2.6149	3.1570	10.5054	10.3555	3.0929	2.5375	12.6053	11.8815	12.0132	1.7756		1.7739
H32	6.7171	5.3132	7.8552	4.2779	9.2342	2.8387	10.4158	2.1914	11.7734	1.0989	7.0620	6.8369	5.4917	5.1990	7.7776	7.9762	4.4644	4.8021	9.4906	9.3243	3.1570	2.6149	10.3555	10.5054	2.5375	3.0929	12.6053	12.0132	11.8815	1.7756	1.7739

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.278		C1	C2	H13	109.247
C1	C2	H14	109.247		C1	C3	C5	113.408
C1	C3	H15	109.228		C1	C3	H16	109.228
C2	C1	C3	113.278		C2	C1	H11	109.247
C2	C1	H12	109.247		C2	C4	C6	113.408
C2	C4	H17	109.228		C2	C4	H18	109.228
C3	C1	H11	109.260		C3	C1	H12	109.260
C3	C5	C7	113.305		C3	C5	H19	109.312
C3	C5	H20	109.312		C4	C2	H13	109.260
C4	C2	H14	109.260		C4	C6	C8	113.305
C4	C6	H21	109.312		C4	C6	H22	109.312
C5	C3	H15	109.218		C5	C3	H16	109.218
C5	C7	C9	113.014		C5	C7	H23	109.176
C5	C7	H24	109.176		C6	C4	H17	109.218
C6	C4	H18	109.218		C6	C8	C10	113.014
C6	C8	H25	109.176		C6	C8	H26	109.176
C7	C5	H19	109.185		C7	C5	H20	109.185
C7	C9	H27	111.482		C7	C9	H28	110.954
C7	C9	H29	110.954		C8	C6	H21	109.185
C8	C6	H22	109.185		C8	C10	H30	111.482
C8	C10	H31	110.954		C8	C10	H32	110.954
C9	C7	H23	109.463		C9	C7	H24	109.463
C10	C8	H25	109.463		C10	C8	H26	109.463
H11	C1	H12	106.311		H13	C2	H14	106.311
H15	C3	H16	106.295		H17	C4	H18	106.295
H19	C5	H20	106.302		H21	C6	H22	106.302
H23	C7	H24	106.328		H25	C8	H26	106.328
H27	C9	H28	107.827		H27	C9	H29	107.827
H28	C9	H29	107.631		H30	C10	H31	107.827
H30	C10	H32	107.827		H31	C10	H32	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.342
2	C	-0.342
3	C	-0.334
4	C	-0.334
5	C	-0.315
6	C	-0.315
7	C	-0.312
8	C	-0.312
9	C	-0.651
10	C	-0.651
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.170
16	H	0.170
17	H	0.170
18	H	0.170
19	H	0.168
20	H	0.168
21	H	0.168
22	H	0.168
23	H	0.174
24	H	0.174
25	H	0.174
26	H	0.174
27	H	0.198
28	H	0.193
29	H	0.193
30	H	0.198
31	H	0.193
32	H	0.193

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -67.916 0.554 0.000 y 0.554 -69.820 0.000 z 0.000 0.000 -65.746

Traceless   x y z x -0.133 0.554 0.000 y 0.554 -2.989 0.000 z 0.000 0.000 3.122

Polar 3z2-r2 6.243 x2-y2 1.904 xy 0.554 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	15.627	-2.795	0.000
y	-2.795	18.569	0.000
z	0.000	0.000	13.316

<r²> (average value of r²) Ų

<r2>	1281.654
(<r2>)1/2	35.800