All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-394.236558
Energy at 298.15K	-394.260220
HF Energy	-394.236558
Nuclear repulsion energy	517.740844

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 B3PW91/6-31G(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	3119	2998	0.00
2	Ag	3037	2920	0.00
3	Ag	3028	2911	0.00
4	Ag	3018	2901	0.00
5	Ag	3012	2896	0.00
6	Ag	3011	2894	0.00
7	Ag	1505	1447	0.00
8	Ag	1495	1437	0.00
9	Ag	1482	1425	0.00
10	Ag	1479	1422	0.00
11	Ag	1475	1418	0.00
12	Ag	1405	1351	0.00
13	Ag	1400	1346	0.00
14	Ag	1396	1342	0.00
15	Ag	1345	1294	0.00
16	Ag	1269	1220	0.00
17	Ag	1156	1111	0.00
18	Ag	1088	1046	0.00
19	Ag	1082	1040	0.00
20	Ag	1039	999	0.00
21	Ag	1029	990	0.00
22	Ag	897	863	0.00
23	Ag	498	479	0.00
24	Ag	353	340	0.00
25	Ag	223	214	0.00
26	Ag	132	127	0.00
27	Au	3113	2993	106.67
28	Au	3083	2964	178.36
29	Au	3069	2951	4.85
30	Au	3051	2933	0.04
31	Au	3038	2921	0.04
32	Au	1494	1436	12.01
33	Au	1335	1283	0.02
34	Au	1327	1276	0.70
35	Au	1290	1240	0.07
36	Au	1222	1174	0.05
37	Au	1046	1005	0.13
38	Au	923	887	0.64
39	Au	798	767	0.91
40	Au	734	706	1.73
41	Au	727	699	8.41
42	Au	249	239	0.00
43	Au	157	151	0.00
44	Au	130	125	0.00
45	Au	58	56	0.00
46	Au	31	30	0.00
47	Bg	3113	2993	0.00
48	Bg	3077	2958	0.00
49	Bg	3060	2942	0.00
50	Bg	3043	2926	0.00
51	Bg	3036	2919	0.00
52	Bg	1494	1436	0.00
53	Bg	1336	1284	0.00
54	Bg	1323	1271	0.00
55	Bg	1316	1265	0.00
56	Bg	1256	1208	0.00
57	Bg	1202	1155	0.00
58	Bg	989	951	0.00
59	Bg	857	824	0.00
60	Bg	756	726	0.00
61	Bg	727	699	0.00
62	Bg	248	239	0.00
63	Bg	166	159	0.00
64	Bg	110	106	0.00
65	Bg	78	75	0.00
66	Bu	3118	2998	71.94
67	Bu	3037	2920	89.20
68	Bu	3030	2913	198.73
69	Bu	3024	2907	9.95
70	Bu	3013	2897	2.92
71	Bu	3010	2894	0.13
72	Bu	1508	1450	8.52
73	Bu	1501	1443	1.26
74	Bu	1488	1431	0.66
75	Bu	1478	1421	0.52
76	Bu	1475	1418	0.00
77	Bu	1405	1351	0.82
78	Bu	1401	1347	3.19
79	Bu	1376	1323	1.53
80	Bu	1308	1257	2.23
81	Bu	1229	1181	5.09
82	Bu	1114	1071	4.04
83	Bu	1087	1045	0.17
84	Bu	1063	1022	0.30
85	Bu	999	961	0.01
86	Bu	906	871	3.93
87	Bu	468	450	0.05
88	Bu	398	383	0.14
89	Bu	236	227	0.03
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66378.2 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 63816.0 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 B3PW91/6-31G(2df,p)

A	B	C
0.28441	0.00845	0.00834

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.764	0.000
C2	-0.002	-0.764	0.000
C3	-1.399	1.375	0.000
C4	1.399	-1.375	0.000
C5	-1.399	2.903	0.000
C6	1.399	-2.903	0.000
C7	-2.800	3.513	0.000
C8	2.800	-3.513	0.000
C9	-2.791	5.039	0.000
C10	2.791	-5.039	0.000
H11	0.557	1.126	0.877
H12	0.557	1.126	-0.877
H13	-0.557	-1.126	0.877
H14	-0.557	-1.126	-0.877
H15	-1.953	1.012	-0.877
H16	-1.953	1.012	0.877
H17	1.953	-1.012	-0.877
H18	1.953	-1.012	0.877
H19	-0.845	3.267	0.877
H20	-0.845	3.267	-0.877
H21	0.845	-3.267	0.877
H22	0.845	-3.267	-0.877
H23	-3.353	3.149	-0.876
H24	-3.353	3.149	0.876
H25	3.353	-3.149	-0.876
H26	3.353	-3.149	0.876
H27	-3.806	5.447	0.000
H28	-2.275	5.432	0.883
H29	-2.275	5.432	-0.883
H30	3.806	-5.447	0.000
H31	2.275	-5.432	0.883
H32	2.275	-5.432	-0.883

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		1.5282	1.5280	2.5550	2.5566	3.9241	3.9248	5.1109	5.1065	6.4388	1.0992	1.0992	2.1574	2.1574	2.1571	2.1571	2.7809	2.7809	2.7841	2.7841	4.2108	4.2108	4.2079	4.2079	5.2255	5.2255	6.0363	5.2680	5.2680	7.2842	6.6587	6.6587
C2	1.5282		2.5550	1.5280	3.9241	2.5566	5.1109	3.9248	6.4388	5.1065	2.1574	2.1574	1.0992	1.0992	2.7809	2.7809	2.1571	2.1571	4.2108	4.2108	2.7841	2.7841	5.2255	5.2255	4.2079	4.2079	7.2842	6.6587	6.6587	6.0363	5.2680	5.2680
C3	1.5280	2.5550		3.9231	1.5277	5.1116	2.5559	6.4437	3.9196	7.6615	2.1575	2.1575	2.7813	2.7813	1.0993	1.0993	4.2078	4.2078	2.1577	2.1577	5.2301	5.2301	2.7805	2.7805	6.6188	6.6188	4.7308	4.2432	4.2432	8.5816	7.7854	7.7854
C4	2.5550	1.5280	3.9231		5.1116	1.5277	6.4437	2.5559	7.6615	3.9196	2.7813	2.7813	2.1575	2.1575	4.2078	4.2078	1.0993	1.0993	5.2301	5.2301	2.1577	2.1577	6.6188	6.6188	2.7805	2.7805	8.5816	7.7854	7.7854	4.7308	4.2432	4.2432
C5	2.5566	3.9241	1.5277	5.1116		6.4447	1.5281	7.6675	2.5499	8.9795	2.7838	2.7838	4.2087	4.2087	2.1568	2.1568	5.2282	5.2282	1.0994	1.0994	6.6237	6.6237	2.1555	2.1555	7.7437	7.7437	3.5032	2.8184	2.8184	9.8399	9.1513	9.1513
C6	3.9241	2.5566	5.1116	1.5277	6.4447		7.6675	1.5281	8.9795	2.5499	4.2087	4.2087	2.7838	2.7838	5.2282	5.2282	2.1568	2.1568	6.6237	6.6237	1.0994	1.0994	7.7437	7.7437	2.1555	2.1555	9.8399	9.1513	9.1513	3.5032	2.8184	2.8184
C7	3.9248	5.1109	2.5559	6.4437	1.5281	7.6675		8.9842	1.5265	10.2174	4.2108	4.2108	5.2271	5.2271	2.7818	2.7818	6.6211	6.6211	2.1569	2.1569	7.7473	7.7473	1.0983	1.0983	9.1102	9.1102	2.1809	2.1770	2.1770	11.1324	10.3219	10.3219
C8	5.1109	3.9248	6.4437	2.5559	7.6675	1.5281	8.9842		10.2174	1.5265	5.2271	5.2271	4.2108	4.2108	6.6211	6.6211	2.7818	2.7818	7.7473	7.7473	2.1569	2.1569	9.1102	9.1102	1.0983	1.0983	11.1324	10.3219	10.3219	2.1809	2.1770	2.1770
C9	5.1065	6.4388	3.9196	7.6615	2.5499	8.9795	1.5265	10.2174		11.5210	5.2237	5.2237	6.6163	6.6163	4.2057	4.2057	7.7394	7.7394	2.7743	2.7743	9.1096	9.1096	2.1583	2.1583	10.2739	10.2739	1.0947	1.0958	1.0958	12.3894	11.6657	11.6657
C10	6.4388	5.1065	7.6615	3.9196	8.9795	2.5499	10.2174	1.5265	11.5210		6.6163	6.6163	5.2237	5.2237	7.7394	7.7394	4.2057	4.2057	9.1096	9.1096	2.7743	2.7743	10.2739	10.2739	2.1583	2.1583	12.3894	11.6657	11.6657	1.0947	1.0958	1.0958
H11	1.0992	2.1574	2.1575	2.7813	2.7838	4.2087	4.2108	5.2271	5.2237	6.6163		1.7539	2.5129	3.0644	3.0643	2.5128	3.0984	2.5542	2.5588	3.1021	4.4030	4.7394	4.7379	4.4015	5.4006	5.1081	6.2032	5.1532	5.4456	7.3854	6.7796	7.0044
H12	1.0992	2.1574	2.1575	2.7813	2.7838	4.2087	4.2108	5.2271	5.2237	6.6163	1.7539		3.0644	2.5129	2.5128	3.0643	2.5542	3.0984	3.1021	2.5588	4.7394	4.4030	4.4015	4.7379	5.1081	5.4006	6.2032	5.4456	5.1532	7.3854	7.0044	6.7796
H13	2.1574	1.0992	2.7813	2.1575	4.2087	2.7838	5.2271	4.2108	6.6163	5.2237	2.5129	3.0644		1.7539	3.0984	2.5542	3.0643	2.5128	4.4030	4.7394	2.5588	3.1021	5.4006	5.1081	4.7379	4.4015	7.3854	6.7796	7.0044	6.2032	5.1532	5.4456
H14	2.1574	1.0992	2.7813	2.1575	4.2087	2.7838	5.2271	4.2108	6.6163	5.2237	3.0644	2.5129	1.7539		2.5542	3.0984	2.5128	3.0643	4.7394	4.4030	3.1021	2.5588	5.1081	5.4006	4.4015	4.7379	7.3854	7.0044	6.7796	6.2032	5.4456	5.1532
H15	2.1571	2.7809	1.0993	4.2078	2.1568	5.2282	2.7818	6.6211	4.2057	7.7394	3.0643	2.5128	3.0984	2.5542		1.7537	4.4003	4.7368	3.0644	2.5130	5.4054	5.1130	2.5539	3.0978	6.7429	6.9671	4.8861	4.7682	4.4315	8.6991	7.9059	7.7075
H16	2.1571	2.7809	1.0993	4.2078	2.1568	5.2282	2.7818	6.6211	4.2057	7.7394	2.5128	3.0643	2.5542	3.0984	1.7537		4.7368	4.4003	2.5130	3.0644	5.1130	5.4054	3.0978	2.5539	6.9671	6.7429	4.8861	4.4315	4.7682	8.6991	7.7075	7.9059
H17	2.7809	2.1571	4.2078	1.0993	5.2282	2.1568	6.6211	2.7818	7.7394	4.2057	3.0984	2.5542	3.0643	2.5128	4.4003	4.7368		1.7537	5.4054	5.1130	3.0644	2.5130	6.7429	6.9671	2.5539	3.0978	8.6991	7.9059	7.7075	4.8861	4.7682	4.4315
H18	2.7809	2.1571	4.2078	1.0993	5.2282	2.1568	6.6211	2.7818	7.7394	4.2057	2.5542	3.0984	2.5128	3.0643	4.7368	4.4003	1.7537		5.1130	5.4054	2.5130	3.0644	6.9671	6.7429	3.0978	2.5539	8.6991	7.7075	7.9059	4.8861	4.4315	4.7682
H19	2.7841	4.2108	2.1577	5.2301	1.0994	6.6237	2.1569	7.7473	2.7743	9.1096	2.5588	3.1021	4.4030	4.7394	3.0644	2.5130	5.4054	5.1130		1.7536	6.7493	6.9734	3.0624	2.5108	7.8648	7.6669	3.7809	2.5945	3.1351	9.9171	9.2416	9.4077
H20	2.7841	4.2108	2.1577	5.2301	1.0994	6.6237	2.1569	7.7473	2.7743	9.1096	3.1021	2.5588	4.7394	4.4030	2.5130	3.0644	5.1130	5.4054	1.7536		6.9734	6.7493	2.5108	3.0624	7.6669	7.8648	3.7809	3.1351	2.5945	9.9171	9.4077	9.2416
H21	4.2108	2.7841	5.2301	2.1577	6.6237	1.0994	7.7473	2.1569	9.1096	2.7743	4.4030	4.7394	2.5588	3.1021	5.4054	5.1130	3.0644	2.5130	6.7493	6.9734		1.7536	7.8648	7.6669	3.0624	2.5108	9.9171	9.2416	9.4077	3.7809	2.5945	3.1351
H22	4.2108	2.7841	5.2301	2.1577	6.6237	1.0994	7.7473	2.1569	9.1096	2.7743	4.7394	4.4030	3.1021	2.5588	5.1130	5.4054	2.5130	3.0644	6.9734	6.7493	1.7536		7.6669	7.8648	2.5108	3.0624	9.9171	9.4077	9.2416	3.7809	3.1351	2.5945
H23	4.2079	5.2255	2.7805	6.6188	2.1555	7.7437	1.0983	9.1102	2.1583	10.2739	4.7379	4.4015	5.4006	5.1081	2.5539	3.0978	6.7429	6.9671	3.0624	2.5108	7.8648	7.6669		1.7528	9.1987	9.3642	2.5017	3.0777	2.5250	11.2212	10.4111	10.2613
H24	4.2079	5.2255	2.7805	6.6188	2.1555	7.7437	1.0983	9.1102	2.1583	10.2739	4.4015	4.7379	5.1081	5.4006	3.0978	2.5539	6.9671	6.7429	2.5108	3.0624	7.6669	7.8648	1.7528		9.3642	9.1987	2.5017	2.5250	3.0777	11.2212	10.2613	10.4111
H25	5.2255	4.2079	6.6188	2.7805	7.7437	2.1555	9.1102	1.0983	10.2739	2.1583	5.4006	5.1081	4.7379	4.4015	6.7429	6.9671	2.5539	3.0978	7.8648	7.6669	3.0624	2.5108	9.1987	9.3642		1.7528	11.2212	10.4111	10.2613	2.5017	3.0777	2.5250
H26	5.2255	4.2079	6.6188	2.7805	7.7437	2.1555	9.1102	1.0983	10.2739	2.1583	5.1081	5.4006	4.4015	4.7379	6.9671	6.7429	3.0978	2.5539	7.6669	7.8648	2.5108	3.0624	9.3642	9.1987	1.7528		11.2212	10.2613	10.4111	2.5017	2.5250	3.0777
H27	6.0363	7.2842	4.7308	8.5816	3.5032	9.8399	2.1809	11.1324	1.0947	12.3894	6.2032	6.2032	7.3854	7.3854	4.8861	4.8861	8.6991	8.6991	3.7809	3.7809	9.9171	9.9171	2.5017	2.5017	11.2212	11.2212		1.7684	1.7684	13.2913	12.4949	12.4949
H28	5.2680	6.6587	4.2432	7.7854	2.8184	9.1513	2.1770	10.3219	1.0958	11.6657	5.1532	5.4456	6.7796	7.0044	4.7682	4.4315	7.9059	7.7075	2.5945	3.1351	9.2416	9.4077	3.0777	2.5250	10.4111	10.2613	1.7684		1.7665	12.4949	11.7781	11.9098
H29	5.2680	6.6587	4.2432	7.7854	2.8184	9.1513	2.1770	10.3219	1.0958	11.6657	5.4456	5.1532	7.0044	6.7796	4.4315	4.7682	7.7075	7.9059	3.1351	2.5945	9.4077	9.2416	2.5250	3.0777	10.2613	10.4111	1.7684	1.7665		12.4949	11.9098	11.7781
H30	7.2842	6.0363	8.5816	4.7308	9.8399	3.5032	11.1324	2.1809	12.3894	1.0947	7.3854	7.3854	6.2032	6.2032	8.6991	8.6991	4.8861	4.8861	9.9171	9.9171	3.7809	3.7809	11.2212	11.2212	2.5017	2.5017	13.2913	12.4949	12.4949		1.7684	1.7684
H31	6.6587	5.2680	7.7854	4.2432	9.1513	2.8184	10.3219	2.1770	11.6657	1.0958	6.7796	7.0044	5.1532	5.4456	7.9059	7.7075	4.7682	4.4315	9.2416	9.4077	2.5945	3.1351	10.4111	10.2613	3.0777	2.5250	12.4949	11.7781	11.9098	1.7684		1.7665
H32	6.6587	5.2680	7.7854	4.2432	9.1513	2.8184	10.3219	2.1770	11.6657	1.0958	7.0044	6.7796	5.4456	5.1532	7.7075	7.9059	4.4315	4.7682	9.4077	9.2416	3.1351	2.5945	10.2613	10.4111	2.5250	3.0777	12.4949	11.9098	11.7781	1.7684	1.7665

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.447		C1	C2	H13	109.312
C1	C2	H14	109.312		C1	C3	C5	113.579
C1	C3	H15	109.296		C1	C3	H16	109.296
C2	C1	C3	113.447		C2	C1	H11	109.312
C2	C1	H12	109.312		C2	C4	C6	113.579
C2	C4	H17	109.296		C2	C4	H18	109.296
C3	C1	H11	109.327		C3	C1	H12	109.327
C3	C5	C7	113.524		C3	C5	H19	109.352
C3	C5	H20	109.352		C4	C2	H13	109.327
C4	C2	H14	109.327		C4	C6	C8	113.524
C4	C6	H21	109.352		C4	C6	H22	109.352
C5	C3	H15	109.284		C5	C3	H16	109.284
C5	C7	C9	113.185		C5	C7	H23	109.217
C5	C7	H24	109.217		C6	C4	H17	109.284
C6	C4	H18	109.284		C6	C8	C10	113.185
C6	C8	H25	109.217		C6	C8	H26	109.217
C7	C5	H19	109.263		C7	C5	H20	109.263
C7	C9	H27	111.552		C7	C9	H28	111.170
C7	C9	H29	111.170		C8	C6	H21	109.263
C8	C6	H22	109.263		C8	C10	H30	111.552
C8	C10	H31	111.170		C8	C10	H32	111.170
C9	C7	H23	109.542		C9	C7	H24	109.542
C10	C8	H25	109.542		C10	C8	H26	109.542
H11	C1	H12	105.836		H13	C2	H14	105.836
H15	C3	H16	105.811		H17	C4	H18	105.811
H19	C5	H20	105.797		H21	C6	H22	105.797
H23	C7	H24	105.875		H25	C8	H26	105.875
H27	C9	H28	107.667		H27	C9	H29	107.667
H28	C9	H29	107.419		H30	C10	H31	107.667
H30	C10	H32	107.667		H31	C10	H32	107.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.234
2	C	-0.234
3	C	-0.232
4	C	-0.232
5	C	-0.216
6	C	-0.216
7	C	-0.222
8	C	-0.222
9	C	-0.444
10	C	-0.444
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117
19	H	0.117
20	H	0.117
21	H	0.117
22	H	0.117
23	H	0.120
24	H	0.120
25	H	0.120
26	H	0.120
27	H	0.135
28	H	0.136
29	H	0.136
30	H	0.135
31	H	0.136
32	H	0.136

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 -67.657 0.364 0.000 y 0.364 -69.274 0.000 z 0.000 0.000 -65.851

Traceless   x y z x -0.094 0.364 0.000 y 0.364 -2.520 0.000 z 0.000 0.000 2.614

Polar 3z2-r2 5.229 x2-y2 1.618 xy 0.364 xz 0.000 yz 0.000

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

	x	y	z
x	16.574	-3.057	0.000
y	-3.057	19.771	0.000
z	0.000	0.000	14.170

<r²> (average value of r²) Ų

<r2>	1258.666
(<r2>)1/2	35.478