All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-394.330006
Energy at 298.15K	-394.353685
HF Energy	-394.330006
Nuclear repulsion energy	518.501147

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/TZVP

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	3107	2996	0.00
2	Ag	3032	2924	0.00
3	Ag	3025	2917	0.00
4	Ag	3015	2907	0.00
5	Ag	3010	2902	0.00
6	Ag	3008	2900	0.00
7	Ag	1508	1454	0.00
8	Ag	1498	1445	0.00
9	Ag	1488	1435	0.00
10	Ag	1485	1432	0.00
11	Ag	1480	1427	0.00
12	Ag	1409	1359	0.00
13	Ag	1403	1353	0.00
14	Ag	1398	1348	0.00
15	Ag	1349	1301	0.00
16	Ag	1274	1229	0.00
17	Ag	1158	1117	0.00
18	Ag	1084	1045	0.00
19	Ag	1079	1041	0.00
20	Ag	1040	1003	0.00
21	Ag	1026	989	0.00
22	Ag	898	866	0.00
23	Ag	501	483	0.00
24	Ag	356	343	0.00
25	Ag	223	215	0.00
26	Ag	133	128	0.00
27	Au	3102	2991	126.33
28	Au	3076	2966	179.35
29	Au	3062	2952	5.30
30	Au	3044	2935	0.03
31	Au	3031	2923	0.05
32	Au	1496	1442	16.66
33	Au	1337	1290	0.01
34	Au	1330	1283	0.96
35	Au	1293	1247	0.12
36	Au	1223	1180	0.02
37	Au	1053	1016	0.12
38	Au	929	896	0.59
39	Au	803	775	0.84
40	Au	739	713	1.42
41	Au	730	704	7.88
42	Au	246	237	0.00
43	Au	152	147	0.00
44	Au	126	121	0.00
45	Au	55	53	0.01
46	Au	30	29	0.00
47	Bg	3102	2991	0.00
48	Bg	3069	2960	0.00
49	Bg	3053	2944	0.00
50	Bg	3036	2928	0.00
51	Bg	3030	2921	0.00
52	Bg	1496	1442	0.00
53	Bg	1338	1290	0.00
54	Bg	1326	1278	0.00
55	Bg	1319	1272	0.00
56	Bg	1259	1214	0.00
57	Bg	1201	1159	0.00
58	Bg	996	960	0.00
59	Bg	863	832	0.00
60	Bg	761	734	0.00
61	Bg	731	705	0.00
62	Bg	245	237	0.00
63	Bg	160	154	0.00
64	Bg	106	102	0.00
65	Bg	76	73	0.00
66	Bu	3107	2996	80.17
67	Bu	3032	2924	112.43
68	Bu	3027	2919	202.92
69	Bu	3021	2913	4.48
70	Bu	3010	2903	2.85
71	Bu	3008	2900	0.16
72	Bu	1511	1457	20.88
73	Bu	1504	1450	2.50
74	Bu	1493	1439	1.26
75	Bu	1484	1431	0.44
76	Bu	1481	1428	0.01
77	Bu	1410	1359	4.67
78	Bu	1404	1354	3.23
79	Bu	1379	1330	0.83
80	Bu	1312	1265	0.85
81	Bu	1235	1191	0.35
82	Bu	1117	1077	6.81
83	Bu	1083	1045	0.23
84	Bu	1060	1022	0.48
85	Bu	997	962	0.00
86	Bu	907	875	4.17
87	Bu	472	455	0.04
88	Bu	400	385	0.11
89	Bu	238	230	0.00
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66377.1 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 64007.5 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 B3PW91/TZVP

A	B	C
0.28574	0.00847	0.00836

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.763	0.000
C2	-0.002	-0.763	0.000
C3	-1.395	1.375	0.000
C4	1.395	-1.375	0.000
C5	-1.395	2.900	0.000
C6	1.395	-2.900	0.000
C7	-2.793	3.511	0.000
C8	2.793	-3.511	0.000
C9	-2.784	5.035	0.000
C10	2.784	-5.035	0.000
H11	0.555	1.123	0.876
H12	0.555	1.123	-0.876
H13	-0.555	-1.123	0.876
H14	-0.555	-1.123	-0.876
H15	-1.948	1.014	-0.876
H16	-1.948	1.014	0.876
H17	1.948	-1.014	-0.876
H18	1.948	-1.014	0.876
H19	-0.843	3.263	0.876
H20	-0.843	3.263	-0.876
H21	0.843	-3.263	0.876
H22	0.843	-3.263	-0.876
H23	-3.345	3.149	-0.875
H24	-3.345	3.149	0.875
H25	3.345	-3.149	-0.875
H26	3.345	-3.149	0.875
H27	-3.798	5.443	0.000
H28	-2.269	5.427	0.882
H29	-2.269	5.427	-0.882
H30	3.798	-5.443	0.000
H31	2.269	-5.427	0.882
H32	2.269	-5.427	-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		1.5257	1.5256	2.5520	2.5538	3.9194	3.9203	5.1051	5.1006	6.4311	1.0971	1.0971	2.1531	2.1531	2.1528	2.1528	2.7771	2.7771	2.7807	2.7807	4.2051	4.2051	4.2024	4.2024	5.2194	5.2194	6.0286	5.2622	5.2622	7.2749	6.6509	6.6509
C2	1.5257		2.5520	1.5256	3.9194	2.5538	5.1051	3.9203	6.4311	5.1006	2.1531	2.1531	1.0971	1.0971	2.7771	2.7771	2.1528	2.1528	4.2051	4.2051	2.7807	2.7807	5.2194	5.2194	4.2024	4.2024	7.2749	6.6509	6.6509	6.0286	5.2622	5.2622
C3	1.5256	2.5520		3.9182	1.5253	5.1057	2.5532	6.4362	3.9149	7.6525	2.1532	2.1532	2.7776	2.7776	1.0971	1.0971	4.2018	4.2018	2.1533	2.1533	5.2240	5.2240	2.7772	2.7772	6.6107	6.6107	4.7245	4.2380	4.2380	8.5708	7.7766	7.7766
C4	2.5520	1.5256	3.9182		5.1057	1.5253	6.4362	2.5532	7.6525	3.9149	2.7776	2.7776	2.1532	2.1532	4.2018	4.2018	1.0971	1.0971	5.2240	5.2240	2.1533	2.1533	6.6107	6.6107	2.7772	2.7772	8.5708	7.7766	7.7766	4.7245	4.2380	4.2380
C5	2.5538	3.9194	1.5253	5.1057		6.4373	1.5257	7.6589	2.5468	8.9691	2.7804	2.7804	4.2028	4.2028	2.1524	2.1524	5.2220	5.2220	1.0972	1.0972	6.6156	6.6156	2.1512	2.1512	7.7350	7.7350	3.4982	2.8152	2.8152	9.8278	9.1408	9.1408
C6	3.9194	2.5538	5.1057	1.5253	6.4373		7.6589	1.5257	8.9691	2.5468	4.2028	4.2028	2.7804	2.7804	5.2220	5.2220	2.1524	2.1524	6.6156	6.6156	1.0972	1.0972	7.7350	7.7350	2.1512	2.1512	9.8278	9.1408	9.1408	3.4982	2.8152	2.8152
C7	3.9203	5.1051	2.5532	6.4362	1.5257	7.6589		8.9741	1.5240	10.2057	4.2053	4.2053	5.2209	5.2209	2.7784	2.7784	6.6129	6.6129	2.1524	2.1524	7.7386	7.7386	1.0962	1.0962	9.0997	9.0997	2.1773	2.1732	2.1732	11.1189	10.3104	10.3104
C8	5.1051	3.9203	6.4362	2.5532	7.6589	1.5257	8.9741		10.2057	1.5240	5.2209	5.2209	4.2053	4.2053	6.6129	6.6129	2.7784	2.7784	7.7386	7.7386	2.1524	2.1524	9.0997	9.0997	1.0962	1.0962	11.1189	10.3104	10.3104	2.1773	2.1732	2.1732
C9	5.1006	6.4311	3.9149	7.6525	2.5468	8.9691	1.5240	10.2057		11.5075	5.2175	5.2175	6.6079	6.6079	4.1999	4.1999	7.7302	7.7302	2.7705	2.7705	9.0988	9.0988	2.1540	2.1540	10.2621	10.2621	1.0928	1.0938	1.0938	12.3742	11.6523	11.6523
C10	6.4311	5.1006	7.6525	3.9149	8.9691	2.5468	10.2057	1.5240	11.5075		6.6079	6.6079	5.2175	5.2175	7.7302	7.7302	4.1999	4.1999	9.0988	9.0988	2.7705	2.7705	10.2621	10.2621	2.1540	2.1540	12.3742	11.6523	11.6523	1.0928	1.0938	1.0938
H11	1.0971	2.1531	2.1532	2.7776	2.7804	4.2028	4.2053	5.2209	5.2175	6.6079		1.7520	2.5062	3.0579	3.0578	2.5062	3.0947	2.5511	2.5562	3.0989	4.3958	4.7321	4.7308	4.3947	5.3944	5.1022	6.1950	5.1478	5.4397	7.3757	6.7710	6.9954
H12	1.0971	2.1531	2.1532	2.7776	2.7804	4.2028	4.2053	5.2209	5.2175	6.6079	1.7520		3.0579	2.5062	2.5062	3.0578	2.5511	3.0947	3.0989	2.5562	4.7321	4.3958	4.3947	4.7308	5.1022	5.3944	6.1950	5.4397	5.1478	7.3757	6.9954	6.7710
H13	2.1531	1.0971	2.7776	2.1532	4.2028	2.7804	5.2209	4.2053	6.6079	5.2175	2.5062	3.0579		1.7520	3.0947	2.5511	3.0578	2.5062	4.3958	4.7321	2.5562	3.0989	5.3944	5.1022	4.7308	4.3947	7.3757	6.7710	6.9954	6.1950	5.1478	5.4397
H14	2.1531	1.0971	2.7776	2.1532	4.2028	2.7804	5.2209	4.2053	6.6079	5.2175	3.0579	2.5062	1.7520		2.5511	3.0947	2.5062	3.0578	4.7321	4.3958	3.0989	2.5562	5.1022	5.3944	4.3947	4.7308	7.3757	6.9954	6.7710	6.1950	5.4397	5.1478
H15	2.1528	2.7771	1.0971	4.2018	2.1524	5.2220	2.7784	6.6129	4.1999	7.7302	3.0578	2.5062	3.0947	2.5511		1.7518	4.3929	4.7293	3.0579	2.5063	5.3993	5.1072	2.5512	3.0944	6.7339	6.9579	4.8793	4.7615	4.4251	8.6879	7.8970	7.6989
H16	2.1528	2.7771	1.0971	4.2018	2.1524	5.2220	2.7784	6.6129	4.1999	7.7302	2.5062	3.0578	2.5511	3.0947	1.7518		4.7293	4.3929	2.5063	3.0579	5.1072	5.3993	3.0944	2.5512	6.9579	6.7339	4.8793	4.4251	4.7615	8.6879	7.6989	7.8970
H17	2.7771	2.1528	4.2018	1.0971	5.2220	2.1524	6.6129	2.7784	7.7302	4.1999	3.0947	2.5511	3.0578	2.5062	4.3929	4.7293		1.7518	5.3993	5.1072	3.0579	2.5063	6.7339	6.9579	2.5512	3.0944	8.6879	7.8970	7.6989	4.8793	4.7615	4.4251
H18	2.7771	2.1528	4.2018	1.0971	5.2220	2.1524	6.6129	2.7784	7.7302	4.1999	2.5511	3.0947	2.5062	3.0578	4.7293	4.3929	1.7518		5.1072	5.3993	2.5063	3.0579	6.9579	6.7339	3.0944	2.5512	8.6879	7.6989	7.8970	4.8793	4.4251	4.7615
H19	2.7807	4.2051	2.1533	5.2240	1.0972	6.6156	2.1524	7.7386	2.7705	9.0988	2.5562	3.0989	4.3958	4.7321	3.0579	2.5063	5.3993	5.1072		1.7518	6.7405	6.9644	3.0559	2.5043	7.8561	7.6584	3.7750	2.5916	3.1316	9.9048	9.2307	9.3966
H20	2.7807	4.2051	2.1533	5.2240	1.0972	6.6156	2.1524	7.7386	2.7705	9.0988	3.0989	2.5562	4.7321	4.3958	2.5063	3.0579	5.1072	5.3993	1.7518		6.9644	6.7405	2.5043	3.0559	7.6584	7.8561	3.7750	3.1316	2.5916	9.9048	9.3966	9.2307
H21	4.2051	2.7807	5.2240	2.1533	6.6156	1.0972	7.7386	2.1524	9.0988	2.7705	4.3958	4.7321	2.5562	3.0989	5.3993	5.1072	3.0579	2.5063	6.7405	6.9644		1.7518	7.8561	7.6584	3.0559	2.5043	9.9048	9.2307	9.3966	3.7750	2.5916	3.1316
H22	4.2051	2.7807	5.2240	2.1533	6.6156	1.0972	7.7386	2.1524	9.0988	2.7705	4.7321	4.3958	3.0989	2.5562	5.1072	5.3993	2.5063	3.0579	6.9644	6.7405	1.7518		7.6584	7.8561	2.5043	3.0559	9.9048	9.3966	9.2307	3.7750	3.1316	2.5916
H23	4.2024	5.2194	2.7772	6.6107	2.1512	7.7350	1.0962	9.0997	2.1540	10.2621	4.7308	4.3947	5.3944	5.1022	2.5512	3.0944	6.7339	6.9579	3.0559	2.5043	7.8561	7.6584		1.7506	9.1876	9.3529	2.4971	3.0718	2.5196	11.2074	10.3996	10.2500
H24	4.2024	5.2194	2.7772	6.6107	2.1512	7.7350	1.0962	9.0997	2.1540	10.2621	4.3947	4.7308	5.1022	5.3944	3.0944	2.5512	6.9579	6.7339	2.5043	3.0559	7.6584	7.8561	1.7506		9.3529	9.1876	2.4971	2.5196	3.0718	11.2074	10.2500	10.3996
H25	5.2194	4.2024	6.6107	2.7772	7.7350	2.1512	9.0997	1.0962	10.2621	2.1540	5.3944	5.1022	4.7308	4.3947	6.7339	6.9579	2.5512	3.0944	7.8561	7.6584	3.0559	2.5043	9.1876	9.3529		1.7506	11.2074	10.3996	10.2500	2.4971	3.0718	2.5196
H26	5.2194	4.2024	6.6107	2.7772	7.7350	2.1512	9.0997	1.0962	10.2621	2.1540	5.1022	5.3944	4.3947	4.7308	6.9579	6.7339	3.0944	2.5512	7.6584	7.8561	2.5043	3.0559	9.3529	9.1876	1.7506		11.2074	10.2500	10.3996	2.4971	2.5196	3.0718
H27	6.0286	7.2749	4.7245	8.5708	3.4982	9.8278	2.1773	11.1189	1.0928	12.3742	6.1950	6.1950	7.3757	7.3757	4.8793	4.8793	8.6879	8.6879	3.7750	3.7750	9.9048	9.9048	2.4971	2.4971	11.2074	11.2074		1.7651	1.7651	13.2743	12.4799	12.4799
H28	5.2622	6.6509	4.2380	7.7766	2.8152	9.1408	2.1732	10.3104	1.0938	11.6523	5.1478	5.4397	6.7710	6.9954	4.7615	4.4251	7.8970	7.6989	2.5916	3.1316	9.2307	9.3966	3.0718	2.5196	10.3996	10.2500	1.7651		1.7640	12.4799	11.7648	11.8963
H29	5.2622	6.6509	4.2380	7.7766	2.8152	9.1408	2.1732	10.3104	1.0938	11.6523	5.4397	5.1478	6.9954	6.7710	4.4251	4.7615	7.6989	7.8970	3.1316	2.5916	9.3966	9.2307	2.5196	3.0718	10.2500	10.3996	1.7651	1.7640		12.4799	11.8963	11.7648
H30	7.2749	6.0286	8.5708	4.7245	9.8278	3.4982	11.1189	2.1773	12.3742	1.0928	7.3757	7.3757	6.1950	6.1950	8.6879	8.6879	4.8793	4.8793	9.9048	9.9048	3.7750	3.7750	11.2074	11.2074	2.4971	2.4971	13.2743	12.4799	12.4799		1.7651	1.7651
H31	6.6509	5.2622	7.7766	4.2380	9.1408	2.8152	10.3104	2.1732	11.6523	1.0938	6.7710	6.9954	5.1478	5.4397	7.8970	7.6989	4.7615	4.4251	9.2307	9.3966	2.5916	3.1316	10.3996	10.2500	3.0718	2.5196	12.4799	11.7648	11.8963	1.7651		1.7640
H32	6.6509	5.2622	7.7766	4.2380	9.1408	2.8152	10.3104	2.1732	11.6523	1.0938	6.9954	6.7710	5.4397	5.1478	7.6989	7.8970	4.4251	4.7615	9.3966	9.2307	3.1316	2.5916	10.2500	10.3996	2.5196	3.0718	12.4799	11.8963	11.7648	1.7651	1.7640

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.512		C1	C2	H13	109.262
C1	C2	H14	109.262		C1	C3	C5	113.660
C1	C3	H15	109.244		C1	C3	H16	109.244
C2	C1	C3	113.512		C2	C1	H11	109.262
C2	C1	H12	109.262		C2	C4	C6	113.660
C2	C4	H17	109.244		C2	C4	H18	109.244
C3	C1	H11	109.279		C3	C1	H12	109.279
C3	C5	C7	113.610		C3	C5	H19	109.301
C3	C5	H20	109.301		C4	C2	H13	109.279
C4	C2	H14	109.279		C4	C6	C8	113.610
C4	C6	H21	109.301		C4	C6	H22	109.301
C5	C3	H15	109.229		C5	C3	H16	109.229
C5	C7	C9	113.251		C5	C7	H23	109.172
C5	C7	H24	109.172		C6	C4	H17	109.229
C6	C4	H18	109.229		C6	C8	C10	113.251
C6	C8	H25	109.172		C6	C8	H26	109.172
C7	C5	H19	109.204		C7	C5	H20	109.204
C7	C9	H27	111.550		C7	C9	H28	111.165
C7	C9	H29	111.165		C8	C6	H21	109.204
C8	C6	H22	109.204		C8	C10	H30	111.550
C8	C10	H31	111.165		C8	C10	H32	111.165
C9	C7	H23	109.506		C9	C7	H24	109.506
C10	C8	H25	109.506		C10	C8	H26	109.506
H11	C1	H12	105.972		H13	C2	H14	105.972
H15	C3	H16	105.947		H17	C4	H18	105.947
H19	C5	H20	105.937		H21	C6	H22	105.937
H23	C7	H24	105.974		H25	C8	H26	105.974
H27	C9	H28	107.646		H27	C9	H29	107.646
H28	C9	H29	107.473		H30	C10	H31	107.646
H30	C10	H32	107.646		H31	C10	H32	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.218
2	C	-0.218
3	C	-0.209
4	C	-0.209
5	C	-0.227
6	C	-0.227
7	C	-0.189
8	C	-0.189
9	C	-0.358
10	C	-0.358
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.107
15	H	0.106
16	H	0.106
17	H	0.106
18	H	0.106
19	H	0.104
20	H	0.104
21	H	0.104
22	H	0.104
23	H	0.108
24	H	0.108
25	H	0.108
26	H	0.108
27	H	0.126
28	H	0.112
29	H	0.112
30	H	0.126
31	H	0.112
32	H	0.112

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 -69.066 0.063 0.000 y 0.063 -70.703 0.000 z 0.000 0.000 -67.041

Traceless   x y z x -0.194 0.063 0.000 y 0.063 -2.650 0.000 z 0.000 0.000 2.844

Polar 3z2-r2 5.688 x2-y2 1.637 xy 0.063 xz 0.000 yz 0.000

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

	x	y	z
x	17.988	-2.976	0.000
y	-2.976	21.236	0.000
z	0.000	0.000	15.395

<r²> (average value of r²) Ų

<r2>	1256.605
(<r2>)1/2	35.449