All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-389.338672
Energy at 298.15K	-389.361399
HF Energy	-389.338672
Nuclear repulsion energy	505.936735

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 BLYP/STO-3G

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	3369	3117	0.00
2	Ag	3235	2993	0.00
3	Ag	3229	2988	0.00
4	Ag	3222	2981	0.00
5	Ag	3218	2977	0.00
6	Ag	3207	2967	0.00
7	Ag	1658	1534	0.00
8	Ag	1648	1525	0.00
9	Ag	1634	1512	0.00
10	Ag	1623	1502	0.00
11	Ag	1621	1500	0.00
12	Ag	1531	1417	0.00
13	Ag	1494	1382	0.00
14	Ag	1483	1372	0.00
15	Ag	1431	1324	0.00
16	Ag	1348	1248	0.00
17	Ag	1191	1101	0.00
18	Ag	1100	1018	0.00
19	Ag	1096	1014	0.00
20	Ag	1079	998	0.00
21	Ag	1048	970	0.00
22	Ag	934	864	0.00
23	Ag	497	460	0.00
24	Ag	358	332	0.00
25	Ag	219	202	0.00
26	Ag	136	126	0.00
27	Au	3372	3120	15.46
28	Au	3347	3097	38.11
29	Au	3338	3088	2.34
30	Au	3326	3077	0.24
31	Au	3317	3068	0.04
32	Au	1648	1525	6.32
33	Au	1400	1296	0.01
34	Au	1396	1291	0.07
35	Au	1364	1262	0.02
36	Au	1297	1200	0.30
37	Au	1116	1032	0.26
38	Au	981	908	0.96
39	Au	847	784	1.43
40	Au	771	713	2.60
41	Au	753	697	16.28
42	Au	230	213	0.00
43	Au	146	135	0.00
44	Au	117	108	0.00
45	Au	50	46	0.00
46	Au	28	26	0.00
47	Bg	3372	3120	0.00
48	Bg	3343	3093	0.00
49	Bg	3332	3083	0.00
50	Bg	3321	3072	0.00
51	Bg	3314	3066	0.00
52	Bg	1648	1525	0.00
53	Bg	1401	1296	0.00
54	Bg	1395	1291	0.00
55	Bg	1386	1282	0.00
56	Bg	1333	1234	0.00
57	Bg	1272	1177	0.00
58	Bg	1053	974	0.00
59	Bg	910	842	0.00
60	Bg	799	739	0.00
61	Bg	758	701	0.00
62	Bg	230	212	0.00
63	Bg	150	139	0.00
64	Bg	103	96	0.00
65	Bg	70	65	0.00
66	Bu	3369	3117	9.14
67	Bu	3237	2995	51.39
68	Bu	3233	2991	1.65
69	Bu	3226	2984	0.19
70	Bu	3219	2979	0.05
71	Bu	3207	2967	9.31
72	Bu	1658	1534	4.57
73	Bu	1653	1530	0.13
74	Bu	1641	1518	0.15
75	Bu	1627	1506	0.26
76	Bu	1622	1500	0.38
77	Bu	1531	1417	0.80
78	Bu	1493	1381	0.55
79	Bu	1463	1354	2.25
80	Bu	1391	1287	5.12
81	Bu	1305	1207	21.32
82	Bu	1166	1078	4.38
83	Bu	1100	1018	0.02
84	Bu	1082	1001	0.10
85	Bu	1025	948	0.17
86	Bu	944	874	4.32
87	Bu	471	436	0.09
88	Bu	395	365	0.21
89	Bu	241	223	0.11
90	Bu	57	53	0.02

Unscaled Zero Point Vibrational Energy (zpe) 70997.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 65686.6 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 BLYP/STO-3G

A	B	C
0.27038	0.00806	0.00795

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.787	0.000
C2	-0.001	-0.787	0.000
C3	-1.455	1.388	0.000
C4	1.455	-1.388	0.000
C5	-1.455	2.963	0.000
C6	1.455	-2.963	0.000
C7	-2.911	3.563	0.000
C8	2.911	-3.563	0.000
C9	-2.913	5.132	0.000
C10	2.913	-5.132	0.000
H11	0.550	1.154	0.896
H12	0.550	1.154	-0.896
H13	-0.550	-1.154	0.896
H14	-0.550	-1.154	-0.896
H15	-2.003	1.022	-0.895
H16	-2.003	1.022	0.895
H17	2.003	-1.022	-0.895
H18	2.003	-1.022	0.895
H19	-0.907	3.331	0.895
H20	-0.907	3.331	-0.895
H21	0.907	-3.331	0.895
H22	0.907	-3.331	-0.895
H23	-3.458	3.194	-0.895
H24	-3.458	3.194	0.895
H25	3.458	-3.194	-0.895
H26	3.458	-3.194	0.895
H27	-3.952	5.520	0.000
H28	-2.395	5.525	0.898
H29	-2.395	5.525	-0.898
H30	3.952	-5.520	0.000
H31	2.395	-5.525	0.898
H32	2.395	-5.525	-0.898

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		1.5749	1.5750	2.6165	2.6178	4.0222	4.0227	5.2334	5.2315	6.5968	1.1123	1.1123	2.2077	2.2077	2.2077	2.2077	2.8427	2.8427	2.8451	2.8451	4.3105	4.3105	4.3084	4.3084	5.3483	5.3483	6.1664	5.3843	5.3843	7.4425	6.8102	6.8102
C2	1.5749		2.6165	1.5750	4.0222	2.6178	5.2334	4.0227	6.5968	5.2315	2.2077	2.2077	1.1123	1.1123	2.8427	2.8427	2.2077	2.2077	4.3105	4.3105	2.8451	2.8451	5.3483	5.3483	4.3084	4.3084	7.4425	6.8102	6.8102	6.1664	5.3843	5.3843
C3	1.5750	2.6165		4.0216	1.5747	5.2343	2.6168	6.6007	4.0176	7.8480	2.2080	2.2080	2.8430	2.8430	1.1123	1.1123	4.3086	4.3086	2.2078	2.2078	5.3523	5.3523	2.8420	2.8420	6.7777	6.7777	4.8277	4.3358	4.3358	8.7724	7.9634	7.9634
C4	2.6165	1.5750	4.0216		5.2343	1.5747	6.6007	2.6168	7.8480	4.0176	2.8430	2.8430	2.2080	2.2080	4.3086	4.3086	1.1123	1.1123	5.3523	5.3523	2.2078	2.2078	6.7777	6.7777	2.8420	2.8420	8.7724	7.9634	7.9634	4.8277	4.3358	4.3358
C5	2.6178	4.0222	1.5747	5.2343		6.6016	1.5748	7.8512	2.6137	9.1981	2.8450	2.8450	4.3090	4.3090	2.2073	2.2073	5.3510	5.3510	1.1123	1.1123	6.7815	6.7815	2.2068	2.2068	7.9277	7.9277	3.5742	2.8727	2.8727	10.0594	9.3631	9.3631
C6	4.0222	2.6178	5.2343	1.5747	6.6016		7.8512	1.5748	9.1981	2.6137	4.3090	4.3090	2.8450	2.8450	5.3510	5.3510	2.2073	2.2073	6.7815	6.7815	1.1123	1.1123	7.9277	7.9277	2.2068	2.2068	10.0594	9.3631	9.3631	3.5742	2.8727	2.8727
C7	4.0227	5.2334	2.6168	6.6007	1.5748	7.8512		9.2011	1.5692	10.4649	4.3107	4.3107	5.3497	5.3497	2.8430	2.8430	6.7795	6.7795	2.2073	2.2073	7.9305	7.9305	1.1122	1.1122	9.3284	9.3284	2.2170	2.2184	2.2184	11.3838	10.5611	10.5611
C8	5.2334	4.0227	6.6007	2.6168	7.8512	1.5748	9.2011		10.4649	1.5692	5.3497	5.3497	4.3107	4.3107	6.7795	6.7795	2.8430	2.8430	7.9305	7.9305	2.2073	2.2073	9.3284	9.3284	1.1122	1.1122	11.3838	10.5611	10.5611	2.2170	2.2184	2.2184
C9	5.2315	6.5968	4.0176	7.8480	2.6137	9.1981	1.5692	10.4649		11.8022	5.3500	5.3500	6.7746	6.7746	4.3040	4.3040	7.9269	7.9269	2.8412	2.8412	9.3278	9.3278	2.2030	2.2030	10.5223	10.5223	1.1089	1.1087	1.1087	12.6725	11.9393	11.9393
C10	6.5968	5.2315	7.8480	4.0176	9.1981	2.6137	10.4649	1.5692	11.8022		6.7746	6.7746	5.3500	5.3500	7.9269	7.9269	4.3040	4.3040	9.3278	9.3278	2.8412	2.8412	10.5223	10.5223	2.2030	2.2030	12.6725	11.9393	11.9393	1.1089	1.1087	1.1087
H11	1.1123	2.2077	2.2080	2.8430	2.8450	4.3090	4.3107	5.3497	5.3500	6.7746		1.7911	2.5561	3.1212	3.1213	2.5563	3.1703	2.6159	2.6194	3.1732	4.4985	4.8419	4.8411	4.4977	5.5289	5.2308	6.3351	5.2706	5.5674	7.5440	6.9284	7.1569
H12	1.1123	2.2077	2.2080	2.8430	2.8450	4.3090	4.3107	5.3497	5.3500	6.7746	1.7911		3.1212	2.5561	2.5563	3.1213	2.6159	3.1703	3.1732	2.6194	4.8419	4.4985	4.4977	4.8411	5.2308	5.5289	6.3351	5.5674	5.2706	7.5440	7.1569	6.9284
H13	2.2077	1.1123	2.8430	2.2080	4.3090	2.8450	5.3497	4.3107	6.7746	5.3500	2.5561	3.1212		1.7911	3.1703	2.6159	3.1213	2.5563	4.4985	4.8419	2.6194	3.1732	5.5289	5.2308	4.8411	4.4977	7.5440	6.9284	7.1569	6.3351	5.2706	5.5674
H14	2.2077	1.1123	2.8430	2.2080	4.3090	2.8450	5.3497	4.3107	6.7746	5.3500	3.1212	2.5561	1.7911		2.6159	3.1703	2.5563	3.1213	4.8419	4.4985	3.1732	2.6194	5.2308	5.5289	4.4977	4.8411	7.5440	7.1569	6.9284	6.3351	5.5674	5.2706
H15	2.2077	2.8427	1.1123	4.3086	2.2073	5.3510	2.8430	6.7795	4.3040	7.9269	3.1213	2.5563	3.1703	2.6159		1.7909	4.4969	4.8404	3.1211	2.5561	5.5331	5.2353	2.6149	3.1693	6.8991	7.1277	4.9835	4.8628	4.5200	8.8913	8.0878	7.8864
H16	2.2077	2.8427	1.1123	4.3086	2.2073	5.3510	2.8430	6.7795	4.3040	7.9269	2.5563	3.1213	2.6159	3.1703	1.7909		4.8404	4.4969	2.5561	3.1211	5.2353	5.5331	3.1693	2.6149	7.1277	6.8991	4.9835	4.5200	4.8628	8.8913	7.8864	8.0878
H17	2.8427	2.2077	4.3086	1.1123	5.3510	2.2073	6.7795	2.8430	7.9269	4.3040	3.1703	2.6159	3.1213	2.5563	4.4969	4.8404		1.7909	5.5331	5.2353	3.1211	2.5561	6.8991	7.1277	2.6149	3.1693	8.8913	8.0878	7.8864	4.9835	4.8628	4.5200
H18	2.8427	2.2077	4.3086	1.1123	5.3510	2.2073	6.7795	2.8430	7.9269	4.3040	2.6159	3.1703	2.5563	3.1213	4.8404	4.4969	1.7909		5.2353	5.5331	2.5561	3.1211	7.1277	6.8991	3.1693	2.6149	8.8913	7.8864	8.0878	4.9835	4.5200	4.8628
H19	2.8451	4.3105	2.2078	5.3523	1.1123	6.7815	2.2073	7.9305	2.8412	9.3278	2.6194	3.1732	4.4985	4.8419	3.1211	2.5561	5.5331	5.2353		1.7910	6.9037	7.1323	3.1202	2.5552	8.0518	7.8502	3.8560	2.6512	3.2009	10.1361	9.4508	9.6195
H20	2.8451	4.3105	2.2078	5.3523	1.1123	6.7815	2.2073	7.9305	2.8412	9.3278	3.1732	2.6194	4.8419	4.4985	2.5561	3.1211	5.2353	5.5331	1.7910		7.1323	6.9037	2.5552	3.1202	7.8502	8.0518	3.8560	3.2009	2.6512	10.1361	9.6195	9.4508
H21	4.3105	2.8451	5.3523	2.2078	6.7815	1.1123	7.9305	2.2073	9.3278	2.8412	4.4985	4.8419	2.6194	3.1732	5.5331	5.2353	3.1211	2.5561	6.9037	7.1323		1.7910	8.0518	7.8502	3.1202	2.5552	10.1361	9.4508	9.6195	3.8560	2.6512	3.2009
H22	4.3105	2.8451	5.3523	2.2078	6.7815	1.1123	7.9305	2.2073	9.3278	2.8412	4.8419	4.4985	3.1732	2.6194	5.2353	5.5331	2.5561	3.1211	7.1323	6.9037	1.7910		7.8502	8.0518	2.5552	3.1202	10.1361	9.6195	9.4508	3.8560	3.2009	2.6512
H23	4.3084	5.3483	2.8420	6.7777	2.2068	7.9277	1.1122	9.3284	2.2030	10.5223	4.8411	4.4977	5.5289	5.2308	2.6149	3.1693	6.8991	7.1277	3.1202	2.5552	8.0518	7.8502		1.7905	9.4153	9.5840	2.5405	3.1268	2.5614	11.4738	10.6534	10.5013
H24	4.3084	5.3483	2.8420	6.7777	2.2068	7.9277	1.1122	9.3284	2.2030	10.5223	4.4977	4.8411	5.2308	5.5289	3.1693	2.6149	7.1277	6.8991	2.5552	3.1202	7.8502	8.0518	1.7905		9.5840	9.4153	2.5405	2.5614	3.1268	11.4738	10.5013	10.6534
H25	5.3483	4.3084	6.7777	2.8420	7.9277	2.2068	9.3284	1.1122	10.5223	2.2030	5.5289	5.2308	4.8411	4.4977	6.8991	7.1277	2.6149	3.1693	8.0518	7.8502	3.1202	2.5552	9.4153	9.5840		1.7905	11.4738	10.6534	10.5013	2.5405	3.1268	2.5614
H26	5.3483	4.3084	6.7777	2.8420	7.9277	2.2068	9.3284	1.1122	10.5223	2.2030	5.2308	5.5289	4.4977	4.8411	7.1277	6.8991	3.1693	2.6149	7.8502	8.0518	2.5552	3.1202	9.5840	9.4153	1.7905		11.4738	10.5013	10.6534	2.5405	2.5614	3.1268
H27	6.1664	7.4425	4.8277	8.7724	3.5742	10.0594	2.2170	11.3838	1.1089	12.6725	6.3351	6.3351	7.5440	7.5440	4.9835	4.9835	8.8913	8.8913	3.8560	3.8560	10.1361	10.1361	2.5405	2.5405	11.4738	11.4738		1.7973	1.7973	13.5776	12.7700	12.7700
H28	5.3843	6.8102	4.3358	7.9634	2.8727	9.3631	2.2184	10.5611	1.1087	11.9393	5.2706	5.5674	6.9284	7.1569	4.8628	4.5200	8.0878	7.8864	2.6512	3.2009	9.4508	9.6195	3.1268	2.5614	10.6534	10.5013	1.7973		1.7963	12.7700	12.0429	12.1761
H29	5.3843	6.8102	4.3358	7.9634	2.8727	9.3631	2.2184	10.5611	1.1087	11.9393	5.5674	5.2706	7.1569	6.9284	4.5200	4.8628	7.8864	8.0878	3.2009	2.6512	9.6195	9.4508	2.5614	3.1268	10.5013	10.6534	1.7973	1.7963		12.7700	12.1761	12.0429
H30	7.4425	6.1664	8.7724	4.8277	10.0594	3.5742	11.3838	2.2170	12.6725	1.1089	7.5440	7.5440	6.3351	6.3351	8.8913	8.8913	4.9835	4.9835	10.1361	10.1361	3.8560	3.8560	11.4738	11.4738	2.5405	2.5405	13.5776	12.7700	12.7700		1.7973	1.7973
H31	6.8102	5.3843	7.9634	4.3358	9.3631	2.8727	10.5611	2.2184	11.9393	1.1087	6.9284	7.1569	5.2706	5.5674	8.0878	7.8864	4.8628	4.5200	9.4508	9.6195	2.6512	3.2009	10.6534	10.5013	3.1268	2.5614	12.7700	12.0429	12.1761	1.7973		1.7963
H32	6.8102	5.3843	7.9634	4.3358	9.3631	2.8727	10.5611	2.2184	11.9393	1.1087	7.1569	6.9284	5.5674	5.2706	7.8864	8.0878	4.5200	4.8628	9.6195	9.4508	3.2009	2.6512	10.5013	10.6534	2.5614	3.1268	12.7700	12.1761	12.0429	1.7973	1.7963

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.335		C1	C2	H13	109.274
C1	C2	H14	109.274		C1	C3	C5	112.431
C1	C3	H15	109.264		C1	C3	H16	109.264
C2	C1	C3	112.335		C2	C1	H11	109.274
C2	C1	H12	109.274		C2	C4	C6	112.431
C2	C4	H17	109.264		C2	C4	H18	109.264
C3	C1	H11	109.287		C3	C1	H12	109.287
C3	C5	C7	112.378		C3	C5	H19	109.298
C3	C5	H20	109.298		C4	C2	H13	109.287
C4	C2	H14	109.287		C4	C6	C8	112.378
C4	C6	H21	109.298		C4	C6	H22	109.298
C5	C3	H15	109.256		C5	C3	H16	109.256
C5	C7	C9	112.470		C5	C7	H23	109.210
C5	C7	H24	109.210		C6	C4	H17	109.256
C6	C4	H18	109.256		C6	C8	C10	112.470
C6	C8	H25	109.210		C6	C8	H26	109.210
C7	C5	H19	109.246		C7	C5	H20	109.246
C7	C9	H27	110.574		C7	C9	H28	110.697
C7	C9	H29	110.697		C8	C6	H21	109.246
C8	C6	H22	109.246		C8	C10	H30	110.574
C8	C10	H31	110.697		C8	C10	H32	110.697
C9	C7	H23	109.302		C9	C7	H24	109.302
C10	C8	H25	109.302		C10	C8	H26	109.302
H11	C1	H12	107.252		H13	C2	H14	107.252
H15	C3	H16	107.232		H17	C4	H18	107.232
H19	C5	H20	107.240		H21	C6	H22	107.240
H23	C7	H24	107.205		H25	C8	H26	107.205
H27	C9	H28	108.287		H27	C9	H29	108.287
H28	C9	H29	108.207		H30	C10	H31	108.287
H30	C10	H32	108.287		H31	C10	H32	108.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.127
2	C	-0.127
3	C	-0.127
4	C	-0.127
5	C	-0.127
6	C	-0.127
7	C	-0.125
8	C	-0.125
9	C	-0.212
10	C	-0.212
11	H	0.064
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.064
17	H	0.064
18	H	0.064
19	H	0.064
20	H	0.064
21	H	0.064
22	H	0.064
23	H	0.065
24	H	0.065
25	H	0.065
26	H	0.065
27	H	0.070
28	H	0.069
29	H	0.069
30	H	0.070
31	H	0.069
32	H	0.069

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 -63.510 0.324 0.000 y 0.324 -64.328 0.000 z 0.000 0.000 -62.556

Traceless   x y z x -0.068 0.324 0.000 y 0.324 -1.295 0.000 z 0.000 0.000 1.363

Polar 3z2-r2 2.726 x2-y2 0.818 xy 0.324 xz 0.000 yz 0.000

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

	x	y	z
x	8.746	-1.657	0.000
y	-1.657	10.308	0.000
z	0.000	0.000	7.580

<r²> (average value of r²) Ų

<r2>	1314.529
(<r2>)1/2	36.256