All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-393.964853
Energy at 298.15K	-393.988672
HF Energy	-393.402642
Nuclear repulsion energy	518.271077

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 B2PLYP=FULL/6-31G(2df,p)

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	3143	3143	0.00
2	Ag	3065	3065	0.00
3	Ag	3056	3056	0.00
4	Ag	3045	3045	0.00
5	Ag	3040	3040	0.00
6	Ag	3038	3038	0.00
7	Ag	1534	1534	0.00
8	Ag	1523	1523	0.00
9	Ag	1510	1510	0.00
10	Ag	1505	1505	0.00
11	Ag	1502	1502	0.00
12	Ag	1429	1429	0.00
13	Ag	1418	1418	0.00
14	Ag	1414	1414	0.00
15	Ag	1366	1366	0.00
16	Ag	1288	1288	0.00
17	Ag	1168	1168	0.00
18	Ag	1093	1093	0.00
19	Ag	1089	1089	0.00
20	Ag	1048	1048	0.00
21	Ag	1034	1034	0.00
22	Ag	906	906	0.00
23	Ag	504	504	0.00
24	Ag	359	359	0.00
25	Ag	224	224	0.00
26	Ag	133	133	0.00
27	Au	3141	3141	102.43
28	Au	3110	3110	172.55
29	Au	3097	3097	3.71
30	Au	3078	3078	0.09
31	Au	3067	3067	0.08
32	Au	1523	1523	10.56
33	Au	1355	1355	0.03
34	Au	1349	1349	0.64
35	Au	1311	1311	0.08
36	Au	1241	1241	0.03
37	Au	1060	1060	0.11
38	Au	937	937	0.49
39	Au	810	810	0.69
40	Au	746	746	1.32
41	Au	739	739	6.37
42	Au	256	256	0.00
43	Au	160	160	0.00
44	Au	134	134	0.00
45	Au	56	56	0.00
46	Au	33	33	0.00
47	Bg	3141	3141	0.00
48	Bg	3104	3104	0.00
49	Bg	3088	3088	0.00
50	Bg	3071	3071	0.00
51	Bg	3065	3065	0.00
52	Bg	1523	1523	0.00
53	Bg	1357	1357	0.00
54	Bg	1343	1343	0.00
55	Bg	1337	1337	0.00
56	Bg	1276	1276	0.00
57	Bg	1221	1221	0.00
58	Bg	1004	1004	0.00
59	Bg	870	870	0.00
60	Bg	768	768	0.00
61	Bg	739	739	0.00
62	Bg	255	255	0.00
63	Bg	171	171	0.00
64	Bg	112	112	0.00
65	Bg	81	81	0.00
66	Bu	3143	3143	69.56
67	Bu	3065	3065	73.50
68	Bu	3057	3057	177.90
69	Bu	3051	3051	19.20
70	Bu	3040	3040	3.12
71	Bu	3038	3038	0.12
72	Bu	1536	1536	6.63
73	Bu	1529	1529	0.81
74	Bu	1517	1517	0.52
75	Bu	1506	1506	0.45
76	Bu	1502	1502	0.03
77	Bu	1429	1429	1.77
78	Bu	1419	1419	1.37
79	Bu	1395	1395	1.94
80	Bu	1328	1328	2.52
81	Bu	1247	1247	6.38
82	Bu	1127	1127	3.22
83	Bu	1093	1093	0.14
84	Bu	1069	1069	0.26
85	Bu	1005	1005	0.01
86	Bu	916	916	3.13
87	Bu	475	475	0.04
88	Bu	402	402	0.15
89	Bu	240	240	0.02
90	Bu	54	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67171.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67171.2 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 B2PLYP=FULL/6-31G(2df,p)

A	B	C
0.28441	0.00847	0.00835

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.764	0.000
C2	-0.001	-0.764	0.000
C3	-1.402	1.370	0.000
C4	1.402	-1.370	0.000
C5	-1.402	2.898	0.000
C6	1.402	-2.898	0.000
C7	-2.805	3.504	0.000
C8	2.805	-3.504	0.000
C9	-2.793	5.031	0.000
C10	2.793	-5.031	0.000
H11	0.552	1.125	0.876
H12	0.552	1.125	-0.876
H13	-0.552	-1.125	0.876
H14	-0.552	-1.125	-0.876
H15	-1.952	1.008	-0.876
H16	-1.952	1.008	0.876
H17	1.952	-1.008	-0.876
H18	1.952	-1.008	0.876
H19	-0.852	3.261	0.876
H20	-0.852	3.261	-0.876
H21	0.852	-3.261	0.876
H22	0.852	-3.261	-0.876
H23	-3.354	3.141	-0.876
H24	-3.354	3.141	0.876
H25	3.354	-3.141	-0.876
H26	3.354	-3.141	0.876
H27	-3.806	5.440	0.000
H28	-2.277	5.419	0.882
H29	-2.277	5.419	-0.882
H30	3.806	-5.440	0.000
H31	2.277	-5.419	0.882
H32	2.277	-5.419	-0.882

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		1.5283	1.5283	2.5530	2.5540	3.9211	3.9217	5.1065	5.1008	6.4331	1.0961	1.0961	2.1549	2.1549	2.1547	2.1547	2.7779	2.7779	2.7800	2.7800	4.2062	4.2062	4.2036	4.2036	5.2207	5.2207	6.0297	5.2569	5.2569	7.2780	6.6474	6.6474
C2	1.5283		2.5530	1.5283	3.9211	2.5540	5.1065	3.9217	6.4331	5.1008	2.1549	2.1549	1.0961	1.0961	2.7779	2.7779	2.1547	2.1547	4.2062	4.2062	2.7800	2.7800	5.2207	5.2207	4.2036	4.2036	7.2780	6.6474	6.6474	6.0297	5.2569	5.2569
C3	1.5283	2.5530		3.9206	1.5280	5.1070	2.5536	6.4384	3.9166	7.6538	2.1550	2.1550	2.7783	2.7783	1.0961	1.0961	4.2043	4.2043	2.1552	2.1552	5.2243	5.2243	2.7769	2.7769	6.6130	6.6130	4.7268	4.2350	4.2350	8.5733	7.7721	7.7721
C4	2.5530	1.5283	3.9206		5.1070	1.5280	6.4384	2.5536	7.6538	3.9166	2.7783	2.7783	2.1550	2.1550	4.2043	4.2043	1.0961	1.0961	5.2243	5.2243	2.1552	2.1552	6.6130	6.6130	2.7769	2.7769	8.5733	7.7721	7.7721	4.7268	4.2350	4.2350
C5	2.5540	3.9211	1.5280	5.1070		6.4390	1.5282	7.6605	2.5468	8.9710	2.7798	2.7798	4.2048	4.2048	2.1545	2.1545	5.2230	5.2230	1.0962	1.0962	6.6167	6.6167	2.1528	2.1528	7.7365	7.7365	3.4986	2.8102	2.8102	9.8310	9.1372	9.1372
C6	3.9211	2.5540	5.1070	1.5280	6.4390		7.6605	1.5282	8.9710	2.5468	4.2048	4.2048	2.7798	2.7798	5.2230	5.2230	2.1545	2.1545	6.6167	6.6167	1.0962	1.0962	7.7365	7.7365	2.1528	2.1528	9.8310	9.1372	9.1372	3.4986	2.8102	2.8102
C7	3.9217	5.1065	2.5536	6.4384	1.5282	7.6605		8.9765	1.5275	10.2073	4.2062	4.2062	5.2225	5.2225	2.7788	2.7788	6.6150	6.6150	2.1545	2.1545	7.7394	7.7394	1.0951	1.0951	9.1020	9.1020	2.1797	2.1734	2.1734	11.1219	10.3063	10.3063
C8	5.1065	3.9217	6.4384	2.5536	7.6605	1.5282	8.9765		10.2073	1.5275	5.2225	5.2225	4.2062	4.2062	6.6150	6.6150	2.7788	2.7788	7.7394	7.7394	2.1545	2.1545	9.1020	9.1020	1.0951	1.0951	11.1219	10.3063	10.3063	2.1797	2.1734	2.1734
C9	5.1008	6.4331	3.9166	7.6538	2.5468	8.9710	1.5275	10.2073		11.5095	5.2167	5.2167	6.6104	6.6104	4.2022	4.2022	7.7310	7.7310	2.7699	2.7699	9.1002	9.1002	2.1572	2.1572	10.2635	10.2635	1.0919	1.0927	1.0927	12.3775	11.6489	11.6489
C10	6.4331	5.1008	7.6538	3.9166	8.9710	2.5468	10.2073	1.5275	11.5095		6.6104	6.6104	5.2167	5.2167	7.7310	7.7310	4.2022	4.2022	9.1002	9.1002	2.7699	2.7699	10.2635	10.2635	2.1572	2.1572	12.3775	11.6489	11.6489	1.0919	1.0927	1.0927
H11	1.0961	2.1549	2.1550	2.7783	2.7798	4.2048	4.2062	5.2225	5.2167	6.6104		1.7524	2.5067	3.0585	3.0585	2.5067	3.0960	2.5524	2.5553	3.0984	4.3966	4.7329	4.7310	4.3948	5.3964	5.1041	6.1946	5.1417	5.4339	7.3799	6.7680	6.9925
H12	1.0961	2.1549	2.1550	2.7783	2.7798	4.2048	4.2062	5.2225	5.2167	6.6104	1.7524		3.0585	2.5067	2.5067	3.0585	2.5524	3.0960	3.0984	2.5553	4.7329	4.3966	4.3948	4.7310	5.1041	5.3964	6.1946	5.4339	5.1417	7.3799	6.9925	6.7680
H13	2.1549	1.0961	2.7783	2.1550	4.2048	2.7798	5.2225	4.2062	6.6104	5.2167	2.5067	3.0585		1.7524	3.0960	2.5524	3.0585	2.5067	4.3966	4.7329	2.5553	3.0984	5.3964	5.1041	4.7310	4.3948	7.3799	6.7680	6.9925	6.1946	5.1417	5.4339
H14	2.1549	1.0961	2.7783	2.1550	4.2048	2.7798	5.2225	4.2062	6.6104	5.2167	3.0585	2.5067	1.7524		2.5524	3.0960	2.5067	3.0585	4.7329	4.3966	3.0984	2.5553	5.1041	5.3964	4.3948	4.7310	7.3799	6.9925	6.7680	6.1946	5.4339	5.1417
H15	2.1547	2.7779	1.0961	4.2043	2.1545	5.2230	2.7788	6.6150	4.2022	7.7310	3.0585	2.5067	3.0960	2.5524		1.7523	4.3947	4.7311	3.0586	2.5070	5.3999	5.1077	2.5518	3.0951	6.7357	6.9597	4.8830	4.7590	4.4225	8.6895	7.8923	7.6941
H16	2.1547	2.7779	1.0961	4.2043	2.1545	5.2230	2.7788	6.6150	4.2022	7.7310	2.5067	3.0585	2.5524	3.0960	1.7523		4.7311	4.3947	2.5070	3.0586	5.1077	5.3999	3.0951	2.5518	6.9597	6.7357	4.8830	4.4225	4.7590	8.6895	7.6941	7.8923
H17	2.7779	2.1547	4.2043	1.0961	5.2230	2.1545	6.6150	2.7788	7.7310	4.2022	3.0960	2.5524	3.0585	2.5067	4.3947	4.7311		1.7523	5.3999	5.1077	3.0586	2.5070	6.7357	6.9597	2.5518	3.0951	8.6895	7.8923	7.6941	4.8830	4.7590	4.4225
H18	2.7779	2.1547	4.2043	1.0961	5.2230	2.1545	6.6150	2.7788	7.7310	4.2022	2.5524	3.0960	2.5067	3.0585	4.7311	4.3947	1.7523		5.1077	5.3999	2.5070	3.0586	6.9597	6.7357	3.0951	2.5518	8.6895	7.6941	7.8923	4.8830	4.4225	4.7590
H19	2.7800	4.2062	2.1552	5.2243	1.0962	6.6167	2.1545	7.7394	2.7699	9.1002	2.5553	3.0984	4.3966	4.7329	3.0586	2.5070	5.3999	5.1077		1.7521	6.7406	6.9646	3.0565	2.5049	7.8572	7.6595	3.7742	2.5864	3.1271	9.9080	9.2266	9.3925
H20	2.7800	4.2062	2.1552	5.2243	1.0962	6.6167	2.1545	7.7394	2.7699	9.1002	3.0984	2.5553	4.7329	4.3966	2.5070	3.0586	5.1077	5.3999	1.7521		6.9646	6.7406	2.5049	3.0565	7.6595	7.8572	3.7742	3.1271	2.5864	9.9080	9.3925	9.2266
H21	4.2062	2.7800	5.2243	2.1552	6.6167	1.0962	7.7394	2.1545	9.1002	2.7699	4.3966	4.7329	2.5553	3.0984	5.3999	5.1077	3.0586	2.5070	6.7406	6.9646		1.7521	7.8572	7.6595	3.0565	2.5049	9.9080	9.2266	9.3925	3.7742	2.5864	3.1271
H22	4.2062	2.7800	5.2243	2.1552	6.6167	1.0962	7.7394	2.1545	9.1002	2.7699	4.7329	4.3966	3.0984	2.5553	5.1077	5.3999	2.5070	3.0586	6.9646	6.7406	1.7521		7.6595	7.8572	2.5049	3.0565	9.9080	9.3925	9.2266	3.7742	3.1271	2.5864
H23	4.2036	5.2207	2.7769	6.6130	2.1528	7.7365	1.0951	9.1020	2.1572	10.2635	4.7310	4.3948	5.3964	5.1041	2.5518	3.0951	6.7357	6.9597	3.0565	2.5049	7.8572	7.6595		1.7510	9.1896	9.3550	2.5014	3.0717	2.5195	11.2098	10.3954	10.2459
H24	4.2036	5.2207	2.7769	6.6130	2.1528	7.7365	1.0951	9.1020	2.1572	10.2635	4.3948	4.7310	5.1041	5.3964	3.0951	2.5518	6.9597	6.7357	2.5049	3.0565	7.6595	7.8572	1.7510		9.3550	9.1896	2.5014	2.5195	3.0717	11.2098	10.2459	10.3954
H25	5.2207	4.2036	6.6130	2.7769	7.7365	2.1528	9.1020	1.0951	10.2635	2.1572	5.3964	5.1041	4.7310	4.3948	6.7357	6.9597	2.5518	3.0951	7.8572	7.6595	3.0565	2.5049	9.1896	9.3550		1.7510	11.2098	10.3954	10.2459	2.5014	3.0717	2.5195
H26	5.2207	4.2036	6.6130	2.7769	7.7365	2.1528	9.1020	1.0951	10.2635	2.1572	5.1041	5.3964	4.3948	4.7310	6.9597	6.7357	3.0951	2.5518	7.6595	7.8572	2.5049	3.0565	9.3550	9.1896	1.7510		11.2098	10.2459	10.3954	2.5014	2.5195	3.0717
H27	6.0297	7.2780	4.7268	8.5733	3.4986	9.8310	2.1797	11.1219	1.0919	12.3775	6.1946	6.1946	7.3799	7.3799	4.8830	4.8830	8.6895	8.6895	3.7742	3.7742	9.9080	9.9080	2.5014	2.5014	11.2098	11.2098		1.7648	1.7648	13.2785	12.4780	12.4780
H28	5.2569	6.6474	4.2350	7.7721	2.8102	9.1372	2.1734	10.3063	1.0927	11.6489	5.1417	5.4339	6.7680	6.9925	4.7590	4.4225	7.8923	7.6941	2.5864	3.1271	9.2266	9.3925	3.0717	2.5195	10.3954	10.2459	1.7648		1.7631	12.4780	11.7560	11.8874
H29	5.2569	6.6474	4.2350	7.7721	2.8102	9.1372	2.1734	10.3063	1.0927	11.6489	5.4339	5.1417	6.9925	6.7680	4.4225	4.7590	7.6941	7.8923	3.1271	2.5864	9.3925	9.2266	2.5195	3.0717	10.2459	10.3954	1.7648	1.7631		12.4780	11.8874	11.7560
H30	7.2780	6.0297	8.5733	4.7268	9.8310	3.4986	11.1219	2.1797	12.3775	1.0919	7.3799	7.3799	6.1946	6.1946	8.6895	8.6895	4.8830	4.8830	9.9080	9.9080	3.7742	3.7742	11.2098	11.2098	2.5014	2.5014	13.2785	12.4780	12.4780		1.7648	1.7648
H31	6.6474	5.2569	7.7721	4.2350	9.1372	2.8102	10.3063	2.1734	11.6489	1.0927	6.7680	6.9925	5.1417	5.4339	7.8923	7.6941	4.7590	4.4225	9.2266	9.3925	2.5864	3.1271	10.3954	10.2459	3.0717	2.5195	12.4780	11.7560	11.8874	1.7648		1.7631
H32	6.6474	5.2569	7.7721	4.2350	9.1372	2.8102	10.3063	2.1734	11.6489	1.0927	6.9925	6.7680	5.4339	5.1417	7.6941	7.8923	4.4225	4.7590	9.3925	9.2266	3.1271	2.5864	10.2459	10.3954	2.5195	3.0717	12.4780	11.8874	11.7560	1.7648	1.7631

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.284		C1	C2	H13	109.287
C1	C2	H14	109.287		C1	C3	C5	113.368
C1	C3	H15	109.272		C1	C3	H16	109.272
C2	C1	C3	113.284		C2	C1	H11	109.287
C2	C1	H12	109.287		C2	C4	C6	113.368
C2	C4	H17	109.272		C2	C4	H18	109.272
C3	C1	H11	109.295		C3	C1	H12	109.295
C3	C5	C7	113.345		C3	C5	H19	109.318
C3	C5	H20	109.318		C4	C2	H13	109.295
C4	C2	H14	109.295		C4	C6	C8	113.345
C4	C6	H21	109.318		C4	C6	H22	109.318
C5	C3	H15	109.275		C5	C3	H16	109.275
C5	C7	C9	112.915		C5	C7	H23	109.192
C5	C7	H24	109.192		C6	C4	H17	109.275
C6	C4	H18	109.275		C6	C8	C10	112.915
C6	C8	H25	109.192		C6	C8	H26	109.192
C7	C5	H19	109.256		C7	C5	H20	109.256
C7	C9	H27	111.561		C7	C9	H28	110.998
C7	C9	H29	110.998		C8	C6	H21	109.256
C8	C6	H22	109.256		C8	C10	H30	111.561
C8	C10	H31	110.998		C8	C10	H32	110.998
C9	C7	H23	109.578		C9	C7	H24	109.578
C10	C8	H25	109.578		C10	C8	H26	109.578
H11	C1	H12	106.143		H13	C2	H14	106.143
H15	C3	H16	106.125		H17	C4	H18	106.125
H19	C5	H20	106.092		H21	C6	H22	106.092
H23	C7	H24	106.162		H25	C8	H26	106.162
H27	C9	H28	107.775		H27	C9	H29	107.775
H28	C9	H29	107.560		H30	C10	H31	107.775
H30	C10	H32	107.775		H31	C10	H32	107.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability