All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-394.202145
Energy at 298.15K	-394.225815
HF Energy	-394.202145
Nuclear repulsion energy	517.291704

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*

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	3128	2993	0.00
2	Ag	3050	2918	0.00
3	Ag	3039	2907	0.00
4	Ag	3028	2897	0.00
5	Ag	3024	2893	0.00
6	Ag	3021	2891	0.00
7	Ag	1536	1469	0.00
8	Ag	1526	1460	0.00
9	Ag	1515	1449	0.00
10	Ag	1512	1446	0.00
11	Ag	1507	1442	0.00
12	Ag	1435	1373	0.00
13	Ag	1427	1365	0.00
14	Ag	1418	1357	0.00
15	Ag	1364	1305	0.00
16	Ag	1285	1229	0.00
17	Ag	1166	1116	0.00
18	Ag	1092	1045	0.00
19	Ag	1088	1041	0.00
20	Ag	1049	1004	0.00
21	Ag	1036	991	0.00
22	Ag	906	866	0.00
23	Ag	502	480	0.00
24	Ag	357	341	0.00
25	Ag	223	214	0.00
26	Ag	134	128	0.00
27	Au	3123	2988	123.48
28	Au	3092	2959	201.34
29	Au	3079	2945	5.37
30	Au	3060	2928	0.06
31	Au	3048	2916	0.04
32	Au	1525	1459	14.36
33	Au	1353	1294	0.02
34	Au	1345	1286	0.82
35	Au	1307	1250	0.09
36	Au	1236	1182	0.06
37	Au	1061	1015	0.16
38	Au	936	895	0.76
39	Au	808	773	1.08
40	Au	743	711	1.79
41	Au	735	703	8.64
42	Au	251	240	0.00
43	Au	156	149	0.00
44	Au	130	124	0.00
45	Au	55	53	0.00
46	Au	31	29	0.00
47	Bg	3123	2988	0.00
48	Bg	3086	2952	0.00
49	Bg	3069	2937	0.00
50	Bg	3053	2921	0.00
51	Bg	3047	2915	0.00
52	Bg	1525	1459	0.00
53	Bg	1354	1295	0.00
54	Bg	1340	1282	0.00
55	Bg	1333	1276	0.00
56	Bg	1272	1217	0.00
57	Bg	1214	1162	0.00
58	Bg	1003	960	0.00
59	Bg	868	831	0.00
60	Bg	765	732	0.00
61	Bg	736	704	0.00
62	Bg	250	239	0.00
63	Bg	165	158	0.00
64	Bg	109	104	0.00
65	Bg	78	75	0.00
66	Bu	3128	2993	81.90
67	Bu	3050	2918	88.85
68	Bu	3040	2909	219.20
69	Bu	3034	2903	13.92
70	Bu	3024	2893	3.60
71	Bu	3021	2890	0.06
72	Bu	1538	1472	10.61
73	Bu	1532	1465	1.50
74	Bu	1520	1454	0.86
75	Bu	1511	1445	0.47
76	Bu	1508	1442	0.01
77	Bu	1435	1372	4.25
78	Bu	1427	1365	1.29
79	Bu	1397	1336	1.28
80	Bu	1325	1268	1.81
81	Bu	1244	1191	2.38
82	Bu	1126	1077	7.08
83	Bu	1092	1045	0.26
84	Bu	1070	1024	0.33
85	Bu	1007	963	0.03
86	Bu	914	875	4.60
87	Bu	472	452	0.05
88	Bu	400	383	0.14
89	Bu	239	229	0.02
90	Bu	56	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66968.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 64068.4 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*

A	B	C
0.28415	0.00844	0.00832

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.765	0.000
C2	0.002	-0.765	0.000
C3	-1.406	1.370	0.000
C4	1.406	-1.370	0.000
C5	-1.415	2.899	0.000
C6	1.415	-2.899	0.000
C7	-2.821	3.502	0.000
C8	2.821	-3.502	0.000
C9	-2.821	5.029	0.000
C10	2.821	-5.029	0.000
H11	0.551	1.130	0.878
H12	0.551	1.130	-0.878
H13	-0.551	-1.130	0.878
H14	-0.551	-1.130	-0.878
H15	-1.959	1.003	-0.878
H16	-1.959	1.003	0.878
H17	1.959	-1.003	-0.878
H18	1.959	-1.003	0.878
H19	-0.863	3.266	0.878
H20	-0.863	3.266	-0.878
H21	0.863	-3.266	0.878
H22	0.863	-3.266	-0.878
H23	-3.372	3.135	-0.878
H24	-3.372	3.135	0.878
H25	3.372	-3.135	-0.878
H26	3.372	-3.135	0.878
H27	-3.840	5.431	0.000
H28	-2.307	5.425	0.884
H29	-2.307	5.425	-0.884
H30	3.840	-5.431	0.000
H31	2.307	-5.425	0.884
H32	2.307	-5.425	-0.884

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		1.5292	1.5292	2.5571	2.5596	3.9279	3.9289	5.1155	5.1115	6.4444	1.1003	1.1003	2.1589	2.1589	2.1585	2.1585	2.7828	2.7828	2.7875	2.7875	4.2150	4.2150	4.2122	4.2122	5.2304	5.2304	6.0422	5.2736	5.2736	7.2905	6.6649	6.6649
C2	1.5292		2.5571	1.5292	3.9279	2.5596	5.1155	3.9289	6.4444	5.1115	2.1589	2.1589	1.1003	1.1003	2.7828	2.7828	2.1585	2.1585	4.2150	4.2150	2.7875	2.7875	5.2304	5.2304	4.2122	4.2122	7.2905	6.6649	6.6649	6.0422	5.2736	5.2736
C3	1.5292	2.5571		3.9263	1.5290	5.1167	2.5584	6.4497	3.9229	7.6686	2.1590	2.1590	2.7836	2.7836	1.1004	1.1004	4.2108	4.2108	2.1593	2.1593	5.2357	5.2357	2.7835	2.7835	6.6250	6.6250	4.7349	4.2470	4.2470	8.5894	7.7931	7.7931
C4	2.5571	1.5292	3.9263		5.1167	1.5290	6.4497	2.5584	7.6686	3.9229	2.7836	2.7836	2.1590	2.1590	4.2108	4.2108	1.1004	1.1004	5.2357	5.2357	2.1593	2.1593	6.6250	6.6250	2.7835	2.7835	8.5894	7.7931	7.7931	4.7349	4.2470	4.2470
C5	2.5596	3.9279	1.5290	5.1167		6.4515	1.5292	7.6751	2.5519	8.9881	2.7872	2.7872	4.2124	4.2124	2.1583	2.1583	5.2332	5.2332	1.1005	1.1005	6.6308	6.6308	2.1572	2.1572	7.7516	7.7516	3.5062	2.8210	2.8210	9.8492	9.1605	9.1605
C6	3.9279	2.5596	5.1167	1.5290	6.4515		7.6751	1.5292	8.9881	2.5519	4.2124	4.2124	2.7872	2.7872	5.2332	5.2332	2.1583	2.1583	6.6308	6.6308	1.1005	1.1005	7.7516	7.7516	2.1572	2.1572	9.8492	9.1605	9.1605	3.5062	2.8210	2.8210
C7	3.9289	5.1155	2.5584	6.4497	1.5292	7.6751		8.9929	1.5271	10.2270	4.2152	4.2152	5.2316	5.2316	2.7846	2.7846	6.6269	6.6269	2.1583	2.1583	7.7553	7.7553	1.0994	1.0994	9.1191	9.1191	2.1824	2.1784	2.1784	11.1429	10.3321	10.3321
C8	5.1155	3.9289	6.4497	2.5584	7.6751	1.5292	8.9929		10.2270	1.5271	5.2316	5.2316	4.2152	4.2152	6.6269	6.6269	2.7846	2.7846	7.7553	7.7553	2.1583	2.1583	9.1191	9.1191	1.0994	1.0994	11.1429	10.3321	10.3321	2.1824	2.1784	2.1784
C9	5.1115	6.4444	3.9229	7.6686	2.5519	8.9881	1.5271	10.2270		11.5315	5.2292	5.2292	6.6216	6.6216	4.2089	4.2089	7.7464	7.7464	2.7766	2.7766	9.1184	9.1184	2.1591	2.1591	10.2838	10.2838	1.0960	1.0970	1.0970	12.4007	11.6768	11.6768
C10	6.4444	5.1115	7.6686	3.9229	8.9881	2.5519	10.2270	1.5271	11.5315		6.6216	6.6216	5.2292	5.2292	7.7464	7.7464	4.2089	4.2089	9.1184	9.1184	2.7766	2.7766	10.2838	10.2838	2.1591	2.1591	12.4007	11.6768	11.6768	1.0960	1.0970	1.0970
H11	1.1003	2.1589	2.1590	2.7836	2.7872	4.2124	4.2152	5.2316	5.2292	6.6216		1.7566	2.5138	3.0667	3.0665	2.5137	3.1012	2.5559	2.5623	3.1066	4.4067	4.7438	4.7428	4.4057	5.4058	5.1126	6.2097	5.1591	5.4519	7.3914	6.7854	7.0106
H12	1.1003	2.1589	2.1590	2.7836	2.7872	4.2124	4.2152	5.2316	5.2292	6.6216	1.7566		3.0667	2.5138	2.5137	3.0665	2.5559	3.1012	3.1066	2.5623	4.7438	4.4067	4.4057	4.7428	5.1126	5.4058	6.2097	5.4519	5.1591	7.3914	7.0106	6.7854
H13	2.1589	1.1003	2.7836	2.1590	4.2124	2.7872	5.2316	4.2152	6.6216	5.2292	2.5138	3.0667		1.7566	3.1012	2.5559	3.0665	2.5137	4.4067	4.7438	2.5623	3.1066	5.4058	5.1126	4.7428	4.4057	7.3914	6.7854	7.0106	6.2097	5.1591	5.4519
H14	2.1589	1.1003	2.7836	2.1590	4.2124	2.7872	5.2316	4.2152	6.6216	5.2292	3.0667	2.5138	1.7566		2.5559	3.1012	2.5137	3.0665	4.7438	4.4067	3.1066	2.5623	5.1126	5.4058	4.4057	4.7428	7.3914	7.0106	6.7854	6.2097	5.4519	5.1591
H15	2.1585	2.7828	1.1004	4.2108	2.1583	5.2332	2.7846	6.6269	4.2089	7.7464	3.0665	2.5137	3.1012	2.5559		1.7563	4.4026	4.7400	3.0667	2.5140	5.4112	5.1182	2.5567	3.1016	6.7487	6.9733	4.8902	4.7723	4.4349	8.7069	7.9137	7.7150
H16	2.1585	2.7828	1.1004	4.2108	2.1583	5.2332	2.7846	6.6269	4.2089	7.7464	2.5137	3.0665	2.5559	3.1012	1.7563		4.7400	4.4026	2.5140	3.0667	5.1182	5.4112	3.1016	2.5567	6.9733	6.7487	4.8902	4.4349	4.7723	8.7069	7.7150	7.9137
H17	2.7828	2.1585	4.2108	1.1004	5.2332	2.1583	6.6269	2.7846	7.7464	4.2089	3.1012	2.5559	3.0665	2.5137	4.4026	4.7400		1.7563	5.4112	5.1182	3.0667	2.5140	6.7487	6.9733	2.5567	3.1016	8.7069	7.9137	7.7150	4.8902	4.7723	4.4349
H18	2.7828	2.1585	4.2108	1.1004	5.2332	2.1583	6.6269	2.7846	7.7464	4.2089	2.5559	3.1012	2.5137	3.0665	4.7400	4.4026	1.7563		5.1182	5.4112	2.5140	3.0667	6.9733	6.7487	3.1016	2.5567	8.7069	7.7150	7.9137	4.8902	4.4349	4.7723
H19	2.7875	4.2150	2.1593	5.2357	1.1005	6.6308	2.1583	7.7553	2.7766	9.1184	2.5623	3.1066	4.4067	4.7438	3.0667	2.5140	5.4112	5.1182		1.7564	6.7564	6.9810	3.0648	2.5119	7.8732	7.6749	3.7842	2.5968	3.1385	9.9266	9.2509	9.4173
H20	2.7875	4.2150	2.1593	5.2357	1.1005	6.6308	2.1583	7.7553	2.7766	9.1184	3.1066	2.5623	4.7438	4.4067	2.5140	3.0667	5.1182	5.4112	1.7564		6.9810	6.7564	2.5119	3.0648	7.6749	7.8732	3.7842	3.1385	2.5968	9.9266	9.4173	9.2509
H21	4.2150	2.7875	5.2357	2.1593	6.6308	1.1005	7.7553	2.1583	9.1184	2.7766	4.4067	4.7438	2.5623	3.1066	5.4112	5.1182	3.0667	2.5140	6.7564	6.9810		1.7564	7.8732	7.6749	3.0648	2.5119	9.9266	9.2509	9.4173	3.7842	2.5968	3.1385
H22	4.2150	2.7875	5.2357	2.1593	6.6308	1.1005	7.7553	2.1583	9.1184	2.7766	4.7438	4.4067	3.1066	2.5623	5.1182	5.4112	2.5140	3.0667	6.9810	6.7564	1.7564		7.6749	7.8732	2.5119	3.0648	9.9266	9.4173	9.2509	3.7842	3.1385	2.5968
H23	4.2122	5.2304	2.7835	6.6250	2.1572	7.7516	1.0994	9.1191	2.1591	10.2838	4.7428	4.4057	5.4058	5.1126	2.5567	3.1016	6.7487	6.9733	3.0648	2.5119	7.8732	7.6749		1.7554	9.2076	9.3734	2.5029	3.0797	2.5259	11.2319	10.4217	10.2717
H24	4.2122	5.2304	2.7835	6.6250	2.1572	7.7516	1.0994	9.1191	2.1591	10.2838	4.4057	4.7428	5.1126	5.4058	3.1016	2.5567	6.9733	6.7487	2.5119	3.0648	7.6749	7.8732	1.7554		9.3734	9.2076	2.5029	2.5259	3.0797	11.2319	10.2717	10.4217
H25	5.2304	4.2122	6.6250	2.7835	7.7516	2.1572	9.1191	1.0994	10.2838	2.1591	5.4058	5.1126	4.7428	4.4057	6.7487	6.9733	2.5567	3.1016	7.8732	7.6749	3.0648	2.5119	9.2076	9.3734		1.7554	11.2319	10.4217	10.2717	2.5029	3.0797	2.5259
H26	5.2304	4.2122	6.6250	2.7835	7.7516	2.1572	9.1191	1.0994	10.2838	2.1591	5.1126	5.4058	4.4057	4.7428	6.9733	6.7487	3.1016	2.5567	7.6749	7.8732	2.5119	3.0648	9.3734	9.2076	1.7554		11.2319	10.2717	10.4217	2.5029	2.5259	3.0797
H27	6.0422	7.2905	4.7349	8.5894	3.5062	9.8492	2.1824	11.1429	1.0960	12.4007	6.2097	6.2097	7.3914	7.3914	4.8902	4.8902	8.7069	8.7069	3.7842	3.7842	9.9266	9.9266	2.5029	2.5029	11.2319	11.2319		1.7703	1.7703	13.3034	12.5067	12.5067
H28	5.2736	6.6649	4.2470	7.7931	2.8210	9.1605	2.1784	10.3321	1.0970	11.6768	5.1591	5.4519	6.7854	7.0106	4.7723	4.4349	7.9137	7.7150	2.5968	3.1385	9.2509	9.4173	3.0797	2.5259	10.4217	10.2717	1.7703		1.7687	12.5067	11.7896	11.9216
H29	5.2736	6.6649	4.2470	7.7931	2.8210	9.1605	2.1784	10.3321	1.0970	11.6768	5.4519	5.1591	7.0106	6.7854	4.4349	4.7723	7.7150	7.9137	3.1385	2.5968	9.4173	9.2509	2.5259	3.0797	10.2717	10.4217	1.7703	1.7687		12.5067	11.9216	11.7896
H30	7.2905	6.0422	8.5894	4.7349	9.8492	3.5062	11.1429	2.1824	12.4007	1.0960	7.3914	7.3914	6.2097	6.2097	8.7069	8.7069	4.8902	4.8902	9.9266	9.9266	3.7842	3.7842	11.2319	11.2319	2.5029	2.5029	13.3034	12.5067	12.5067		1.7703	1.7703
H31	6.6649	5.2736	7.7931	4.2470	9.1605	2.8210	10.3321	2.1784	11.6768	1.0970	6.7854	7.0106	5.1591	5.4519	7.9137	7.7150	4.7723	4.4349	9.2509	9.4173	2.5968	3.1385	10.4217	10.2717	3.0797	2.5259	12.5067	11.7896	11.9216	1.7703		1.7687
H32	6.6649	5.2736	7.7931	4.2470	9.1605	2.8210	10.3321	2.1784	11.6768	1.0970	7.0106	6.7854	5.4519	5.1591	7.7150	7.9137	4.4349	4.7723	9.4173	9.2509	3.1385	2.5968	10.2717	10.4217	2.5259	3.0797	12.5067	11.9216	11.7896	1.7703	1.7687

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.461		C1	C2	H13	109.289
C1	C2	H14	109.289		C1	C3	C5	113.643
C1	C3	H15	109.254		C1	C3	H16	109.254
C2	C1	C3	113.461		C2	C1	H11	109.289
C2	C1	H12	109.289		C2	C4	C6	113.643
C2	C4	H17	109.254		C2	C4	H18	109.254
C3	C1	H11	109.304		C3	C1	H12	109.304
C3	C5	C7	113.559		C3	C5	H19	109.325
C3	C5	H20	109.325		C4	C2	H13	109.304
C4	C2	H14	109.304		C4	C6	C8	113.559
C4	C6	H21	109.325		C4	C6	H22	109.325
C5	C3	H15	109.255		C5	C3	H16	109.255
C5	C7	C9	113.222		C5	C7	H23	109.208
C5	C7	H24	109.208		C6	C4	H17	109.255
C6	C4	H18	109.255		C6	C8	C10	113.222
C6	C8	H25	109.208		C6	C8	H26	109.208
C7	C5	H19	109.230		C7	C5	H20	109.230
C7	C9	H27	111.552		C7	C9	H28	111.170
C7	C9	H29	111.170		C8	C6	H21	109.230
C8	C6	H22	109.230		C8	C10	H30	111.552
C8	C10	H31	111.170		C8	C10	H32	111.170
C9	C7	H23	109.502		C9	C7	H24	109.502
C10	C8	H25	109.502		C10	C8	H26	109.502
H11	C1	H12	105.919		H13	C2	H14	105.919
H15	C3	H16	105.889		H17	C4	H18	105.889
H19	C5	H20	105.888		H21	C6	H22	105.888
H23	C7	H24	105.940		H25	C8	H26	105.940
H27	C9	H28	107.654		H27	C9	H29	107.654
H28	C9	H29	107.446		H30	C10	H31	107.654
H30	C10	H32	107.654		H31	C10	H32	107.446

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.306
2	C	-0.306
3	C	-0.306
4	C	-0.306
5	C	-0.299
6	C	-0.299
7	C	-0.304
8	C	-0.304
9	C	-0.508
10	C	-0.508
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.153
17	H	0.153
18	H	0.153
19	H	0.152
20	H	0.152
21	H	0.152
22	H	0.152
23	H	0.156
24	H	0.156
25	H	0.156
26	H	0.156
27	H	0.165
28	H	0.164
29	H	0.164
30	H	0.165
31	H	0.164
32	H	0.164

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 -67.829 0.230 0.000 y 0.230 -69.181 0.000 z 0.000 0.000 -66.216

Traceless   x y z x -0.130 0.230 0.000 y 0.230 -2.158 0.000 z 0.000 0.000 2.289

Polar 3z2-r2 4.577 x2-y2 1.352 xy 0.230 xz 0.000 yz 0.000

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

	x	y	z
x	16.064	-2.819	0.000
y	-2.819	18.855	0.000
z	0.000	0.000	13.927

<r²> (average value of r²) Ų

<r2>	1261.061
(<r2>)1/2	35.511