All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-394.507187
Energy at 298.15K	-394.530722
HF Energy	-394.507187
Nuclear repulsion energy	517.550463

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 TPSSh/aug-cc-pVTZ

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	3081	2974	0.00
2	Ag	3014	2909	0.00
3	Ag	3006	2901	0.00
4	Ag	2995	2891	0.00
5	Ag	2991	2887	0.00
6	Ag	2989	2885	0.00
7	Ag	1519	1466	0.00
8	Ag	1509	1456	0.00
9	Ag	1497	1445	0.00
10	Ag	1492	1440	0.00
11	Ag	1489	1437	0.00
12	Ag	1413	1364	0.00
13	Ag	1394	1345	0.00
14	Ag	1391	1342	0.00
15	Ag	1348	1301	0.00
16	Ag	1275	1230	0.00
17	Ag	1151	1111	0.00
18	Ag	1070	1032	0.00
19	Ag	1061	1025	0.00
20	Ag	1028	992	0.00
21	Ag	1008	973	0.00
22	Ag	886	856	0.00
23	Ag	485	469	0.00
24	Ag	341	329	0.00
25	Ag	218	211	0.00
26	Ag	127	123	0.00
27	Au	3077	2970	149.95
28	Au	3053	2947	189.16
29	Au	3038	2933	5.65
30	Au	3020	2915	0.05
31	Au	3007	2903	0.07
32	Au	1508	1456	12.42
33	Au	1338	1291	0.01
34	Au	1332	1286	0.90
35	Au	1294	1249	0.19
36	Au	1227	1185	0.00
37	Au	1044	1008	0.06
38	Au	917	885	0.34
39	Au	791	763	0.55
40	Au	727	702	1.05
41	Au	719	694	6.04
42	Au	241	232	0.00
43	Au	151	146	0.00
44	Au	123	118	0.01
45	Au	56	54	0.01
46	Au	29	28	0.01
47	Bg	3077	2970	0.00
48	Bg	3046	2940	0.00
49	Bg	3029	2924	0.00
50	Bg	3012	2907	0.00
51	Bg	3006	2901	0.00
52	Bg	1508	1456	0.00
53	Bg	1339	1292	0.00
54	Bg	1330	1284	0.00
55	Bg	1319	1273	0.00
56	Bg	1261	1217	0.00
57	Bg	1206	1164	0.00
58	Bg	986	952	0.00
59	Bg	850	820	0.00
60	Bg	749	723	0.00
61	Bg	720	695	0.00
62	Bg	240	231	0.00
63	Bg	158	152	0.00
64	Bg	107	103	0.00
65	Bg	73	71	0.00
66	Bu	3081	2974	94.33
67	Bu	3014	2909	105.32
68	Bu	3007	2903	232.24
69	Bu	3001	2897	8.52
70	Bu	2991	2887	3.84
71	Bu	2989	2885	0.26
72	Bu	1522	1469	11.42
73	Bu	1515	1462	1.30
74	Bu	1503	1450	0.63
75	Bu	1492	1440	0.30
76	Bu	1489	1437	0.01
77	Bu	1413	1364	2.06
78	Bu	1395	1347	1.23
79	Bu	1377	1329	2.04
80	Bu	1312	1267	2.05
81	Bu	1234	1191	4.24
82	Bu	1110	1071	3.03
83	Bu	1068	1030	0.23
84	Bu	1041	1005	0.49
85	Bu	982	948	0.01
86	Bu	895	864	2.94
87	Bu	455	439	0.02
88	Bu	389	375	0.15
89	Bu	228	220	0.00
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66020.5 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 63723.0 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 TPSSh/aug-cc-pVTZ

A	B	C
0.28447	0.00844	0.00832

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

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	-1.409	1.367	0.000
C4	1.409	-1.367	0.000
C5	-1.418	2.897	0.000
C6	1.418	-2.897	0.000
C7	-2.827	3.497	0.000
C8	2.827	-3.497	0.000
C9	-2.827	5.026	0.000
C10	2.827	-5.026	0.000
H11	0.547	1.128	0.877
H12	0.547	1.128	-0.877
H13	-0.547	-1.128	0.877
H14	-0.547	-1.128	-0.877
H15	-1.958	1.003	-0.877
H16	-1.958	1.003	0.877
H17	1.958	-1.003	-0.877
H18	1.958	-1.003	0.877
H19	-0.871	3.263	0.877
H20	-0.871	3.263	-0.877
H21	0.871	-3.263	0.877
H22	0.871	-3.263	-0.877
H23	-3.373	3.131	-0.876
H24	-3.373	3.131	0.876
H25	3.373	-3.131	-0.876
H26	3.373	-3.131	0.876
H27	-3.843	5.425	0.000
H28	-2.313	5.417	0.882
H29	-2.313	5.417	-0.882
H30	3.843	-5.425	0.000
H31	2.313	-5.417	0.882
H32	2.313	-5.417	-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		1.5304	1.5303	2.5569	2.5596	3.9283	3.9291	5.1150	5.1116	6.4447	1.0965	1.0965	2.1567	2.1567	2.1563	2.1563	2.7811	2.7811	2.7860	2.7860	4.2138	4.2138	4.2105	4.2105	5.2287	5.2287	6.0392	5.2691	5.2691	7.2877	6.6607	6.6607
C2	1.5304		2.5569	1.5303	3.9283	2.5596	5.1150	3.9291	6.4447	5.1116	2.1567	2.1567	1.0965	1.0965	2.7811	2.7811	2.1563	2.1563	4.2138	4.2138	2.7860	2.7860	5.2287	5.2287	4.2105	4.2105	7.2877	6.6607	6.6607	6.0392	5.2691	5.2691
C3	1.5303	2.5569		3.9265	1.5301	5.1166	2.5581	6.4494	3.9235	7.6686	2.1569	2.1569	2.7820	2.7820	1.0966	1.0966	4.2094	4.2094	2.1570	2.1570	5.2347	5.2347	2.7815	2.7815	6.6234	6.6234	4.7324	4.2428	4.2428	8.5863	7.7887	7.7887
C4	2.5569	1.5303	3.9265		5.1166	1.5301	6.4494	2.5581	7.6686	3.9235	2.7820	2.7820	2.1569	2.1569	4.2094	4.2094	1.0966	1.0966	5.2347	5.2347	2.1570	2.1570	6.6234	6.6234	2.7815	2.7815	8.5863	7.7887	7.7887	4.7324	4.2428	4.2428
C5	2.5596	3.9283	1.5301	5.1166		6.4516	1.5303	7.6746	2.5520	8.9884	2.7859	2.7859	4.2111	4.2111	2.1560	2.1560	5.2322	5.2322	1.0967	1.0967	6.6299	6.6299	2.1548	2.1548	7.7502	7.7502	3.5031	2.8162	2.8162	9.8464	9.1563	9.1563
C6	3.9283	2.5596	5.1166	1.5301	6.4516		7.6746	1.5303	8.9884	2.5520	4.2111	4.2111	2.7859	2.7859	5.2322	5.2322	2.1560	2.1560	6.6299	6.6299	1.0967	1.0967	7.7502	7.7502	2.1548	2.1548	9.8464	9.1563	9.1563	3.5031	2.8162	2.8162
C7	3.9291	5.1150	2.5581	6.4494	1.5303	7.6746		8.9922	1.5291	10.2266	4.2140	4.2140	5.2302	5.2302	2.7826	2.7826	6.6257	6.6257	2.1561	2.1561	7.7542	7.7542	1.0956	1.0956	9.1173	9.1173	2.1804	2.1754	2.1754	11.1394	10.3273	10.3273
C8	5.1150	3.9291	6.4494	2.5581	7.6746	1.5303	8.9922		10.2266	1.5291	5.2302	5.2302	4.2140	4.2140	6.6257	6.6257	2.7826	2.7826	7.7542	7.7542	2.1561	2.1561	9.1173	9.1173	1.0956	1.0956	11.1394	10.3273	10.3273	2.1804	2.1754	2.1754
C9	5.1116	6.4447	3.9235	7.6686	2.5520	8.9884	1.5291	10.2266		11.5319	5.2286	5.2286	6.6209	6.6209	4.2080	4.2080	7.7458	7.7458	2.7752	2.7752	9.1179	9.1179	2.1579	2.1579	10.2826	10.2826	1.0926	1.0935	1.0935	12.3980	11.6727	11.6727
C10	6.4447	5.1116	7.6686	3.9235	8.9884	2.5520	10.2266	1.5291	11.5319		6.6209	6.6209	5.2286	5.2286	7.7458	7.7458	4.2080	4.2080	9.1179	9.1179	2.7752	2.7752	10.2826	10.2826	2.1579	2.1579	12.3980	11.6727	11.6727	1.0926	1.0935	1.0935
H11	1.0965	2.1567	2.1569	2.7820	2.7859	4.2111	4.2140	5.2302	5.2286	6.6209		1.7540	2.5078	3.0603	3.0601	2.5077	3.0996	2.5557	2.5624	3.1052	4.4031	4.7395	4.7383	4.4019	5.4039	5.1116	6.2055	5.1553	5.4473	7.3882	6.7799	7.0045
H12	1.0965	2.1567	2.1569	2.7820	2.7859	4.2111	4.2140	5.2302	5.2286	6.6209	1.7540		3.0603	2.5078	2.5077	3.0601	2.5557	3.0996	3.1052	2.5624	4.7395	4.4031	4.4019	4.7383	5.1116	5.4039	6.2055	5.4473	5.1553	7.3882	7.0045	6.7799
H13	2.1567	1.0965	2.7820	2.1569	4.2111	2.7859	5.2302	4.2140	6.6209	5.2286	2.5078	3.0603		1.7540	3.0996	2.5557	3.0601	2.5077	4.4031	4.7395	2.5624	3.1052	5.4039	5.1116	4.7383	4.4019	7.3882	6.7799	7.0045	6.2055	5.1553	5.4473
H14	2.1567	1.0965	2.7820	2.1569	4.2111	2.7859	5.2302	4.2140	6.6209	5.2286	3.0603	2.5078	1.7540		2.5557	3.0996	2.5077	3.0601	4.7395	4.4031	3.1052	2.5624	5.1116	5.4039	4.4019	4.7383	7.3882	7.0045	6.7799	6.2055	5.4473	5.1553
H15	2.1563	2.7811	1.0966	4.2094	2.1560	5.2322	2.7826	6.6257	4.2080	7.7458	3.0601	2.5077	3.0996	2.5557		1.7537	4.3990	4.7356	3.0602	2.5078	5.4102	5.1181	2.5559	3.0994	6.7456	6.9697	4.8871	4.7656	4.4290	8.7029	7.9091	7.7109
H16	2.1563	2.7811	1.0966	4.2094	2.1560	5.2322	2.7826	6.6257	4.2080	7.7458	2.5077	3.0601	2.5557	3.0996	1.7537		4.7356	4.3990	2.5078	3.0602	5.1181	5.4102	3.0994	2.5559	6.9697	6.7456	4.8871	4.4290	4.7656	8.7029	7.7109	7.9091
H17	2.7811	2.1563	4.2094	1.0966	5.2322	2.1560	6.6257	2.7826	7.7458	4.2080	3.0996	2.5557	3.0601	2.5077	4.3990	4.7356		1.7537	5.4102	5.1181	3.0602	2.5078	6.7456	6.9697	2.5559	3.0994	8.7029	7.9091	7.7109	4.8871	4.7656	4.4290
H18	2.7811	2.1563	4.2094	1.0966	5.2322	2.1560	6.6257	2.7826	7.7458	4.2080	2.5557	3.0996	2.5077	3.0601	4.7356	4.3990	1.7537		5.1181	5.4102	2.5078	3.0602	6.9697	6.7456	3.0994	2.5559	8.7029	7.7109	7.9091	4.8871	4.4290	4.7656
H19	2.7860	4.2138	2.1570	5.2347	1.0967	6.6299	2.1561	7.7542	2.7752	9.1179	2.5624	3.1052	4.4031	4.7395	3.0602	2.5078	5.4102	5.1181		1.7538	6.7540	6.9780	3.0583	2.5058	7.8717	7.6740	3.7792	2.5929	3.1335	9.9235	9.2458	9.4117
H20	2.7860	4.2138	2.1570	5.2347	1.0967	6.6299	2.1561	7.7542	2.7752	9.1179	3.1052	2.5624	4.7395	4.4031	2.5078	3.0602	5.1181	5.4102	1.7538		6.9780	6.7540	2.5058	3.0583	7.6740	7.8717	3.7792	3.1335	2.5929	9.9235	9.4117	9.2458
H21	4.2138	2.7860	5.2347	2.1570	6.6299	1.0967	7.7542	2.1561	9.1179	2.7752	4.4031	4.7395	2.5624	3.1052	5.4102	5.1181	3.0602	2.5078	6.7540	6.9780		1.7538	7.8717	7.6740	3.0583	2.5058	9.9235	9.2458	9.4117	3.7792	2.5929	3.1335
H22	4.2138	2.7860	5.2347	2.1570	6.6299	1.0967	7.7542	2.1561	9.1179	2.7752	4.7395	4.4031	3.1052	2.5624	5.1181	5.4102	2.5078	3.0602	6.9780	6.7540	1.7538		7.6740	7.8717	2.5058	3.0583	9.9235	9.4117	9.2458	3.7792	3.1335	2.5929
H23	4.2105	5.2287	2.7815	6.6234	2.1548	7.7502	1.0956	9.1173	2.1579	10.2826	4.7383	4.4019	5.4039	5.1116	2.5559	3.0994	6.7456	6.9697	3.0583	2.5058	7.8717	7.6740		1.7527	9.2044	9.3698	2.5007	3.0733	2.5202	11.2274	10.4164	10.2668
H24	4.2105	5.2287	2.7815	6.6234	2.1548	7.7502	1.0956	9.1173	2.1579	10.2826	4.4019	4.7383	5.1116	5.4039	3.0994	2.5559	6.9697	6.7456	2.5058	3.0583	7.6740	7.8717	1.7527		9.3698	9.2044	2.5007	2.5202	3.0733	11.2274	10.2668	10.4164
H25	5.2287	4.2105	6.6234	2.7815	7.7502	2.1548	9.1173	1.0956	10.2826	2.1579	5.4039	5.1116	4.7383	4.4019	6.7456	6.9697	2.5559	3.0994	7.8717	7.6740	3.0583	2.5058	9.2044	9.3698		1.7527	11.2274	10.4164	10.2668	2.5007	3.0733	2.5202
H26	5.2287	4.2105	6.6234	2.7815	7.7502	2.1548	9.1173	1.0956	10.2826	2.1579	5.1116	5.4039	4.4019	4.7383	6.9697	6.7456	3.0994	2.5559	7.6740	7.8717	2.5058	3.0583	9.3698	9.2044	1.7527		11.2274	10.2668	10.4164	2.5007	2.5202	3.0733
H27	6.0392	7.2877	4.7324	8.5863	3.5031	9.8464	2.1804	11.1394	1.0926	12.3980	6.2055	6.2055	7.3882	7.3882	4.8871	4.8871	8.7029	8.7029	3.7792	3.7792	9.9235	9.9235	2.5007	2.5007	11.2274	11.2274		1.7665	1.7665	13.2975	12.4999	12.4999
H28	5.2691	6.6607	4.2428	7.7887	2.8162	9.1563	2.1754	10.3273	1.0935	11.6727	5.1553	5.4473	6.7799	7.0045	4.7656	4.4290	7.9091	7.7109	2.5929	3.1335	9.2458	9.4117	3.0733	2.5202	10.4164	10.2668	1.7665		1.7650	12.4999	11.7813	11.9127
H29	5.2691	6.6607	4.2428	7.7887	2.8162	9.1563	2.1754	10.3273	1.0935	11.6727	5.4473	5.1553	7.0045	6.7799	4.4290	4.7656	7.7109	7.9091	3.1335	2.5929	9.4117	9.2458	2.5202	3.0733	10.2668	10.4164	1.7665	1.7650		12.4999	11.9127	11.7813
H30	7.2877	6.0392	8.5863	4.7324	9.8464	3.5031	11.1394	2.1804	12.3980	1.0926	7.3882	7.3882	6.2055	6.2055	8.7029	8.7029	4.8871	4.8871	9.9235	9.9235	3.7792	3.7792	11.2274	11.2274	2.5007	2.5007	13.2975	12.4999	12.4999		1.7665	1.7665
H31	6.6607	5.2691	7.7887	4.2428	9.1563	2.8162	10.3273	2.1754	11.6727	1.0935	6.7799	7.0045	5.1553	5.4473	7.9091	7.7109	4.7656	4.4290	9.2458	9.4117	2.5929	3.1335	10.4164	10.2668	3.0733	2.5202	12.4999	11.7813	11.9127	1.7665		1.7650
H32	6.6607	5.2691	7.7887	4.2428	9.1563	2.8162	10.3273	2.1754	11.6727	1.0935	7.0045	6.7799	5.4473	5.1553	7.7109	7.9091	4.4290	4.7656	9.4117	9.2458	3.1335	2.5929	10.2668	10.4164	2.5202	3.0733	12.4999	11.9127	11.7813	1.7665	1.7650

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.312		C1	C2	H13	109.257
C1	C2	H14	109.257		C1	C3	C5	113.512
C1	C3	H15	109.223		C1	C3	H16	109.223
C2	C1	C3	113.312		C2	C1	H11	109.257
C2	C1	H12	109.257		C2	C4	C6	113.512
C2	C4	H17	109.223		C2	C4	H18	109.223
C3	C1	H11	109.274		C3	C1	H12	109.274
C3	C5	C7	113.409		C3	C5	H19	109.287
C3	C5	H20	109.287		C4	C2	H13	109.274
C4	C2	H14	109.274		C4	C6	C8	113.409
C4	C6	H21	109.287		C4	C6	H22	109.287
C5	C3	H15	109.218		C5	C3	H16	109.218
C5	C7	C9	113.056		C5	C7	H23	109.168
C5	C7	H24	109.168		C6	C4	H17	109.218
C6	C4	H18	109.218		C6	C8	C10	113.056
C6	C8	H25	109.168		C6	C8	H26	109.168
C7	C5	H19	109.209		C7	C5	H20	109.209
C7	C9	H27	111.458		C7	C9	H28	110.997
C7	C9	H29	110.997		C8	C6	H21	109.209
C8	C6	H22	109.209		C8	C10	H30	111.458
C8	C10	H31	110.997		C8	C10	H32	110.997
C9	C7	H23	109.493		C9	C7	H24	109.493
C10	C8	H25	109.493		C10	C8	H26	109.493
H11	C1	H12	106.220		H13	C2	H14	106.220
H15	C3	H16	106.187		H17	C4	H18	106.187
H19	C5	H20	106.185		H21	C6	H22	106.185
H23	C7	H24	106.235		H25	C8	H26	106.235
H27	C9	H28	107.808		H27	C9	H29	107.808
H28	C9	H29	107.607		H30	C10	H31	107.808
H30	C10	H32	107.808		H31	C10	H32	107.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.049
2	C	0.049
3	C	0.006
4	C	0.006
5	C	0.055
6	C	0.055
7	C	-0.088
8	C	-0.088
9	C	-0.408
10	C	-0.408
11	H	0.030
12	H	0.030
13	H	0.030
14	H	0.030
15	H	0.030
16	H	0.030
17	H	0.030
18	H	0.030
19	H	0.023
20	H	0.023
21	H	0.023
22	H	0.023
23	H	0.003
24	H	0.003
25	H	0.003
26	H	0.003
27	H	0.043
28	H	0.085
29	H	0.085
30	H	0.043
31	H	0.085
32	H	0.085

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

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

	x	y	z
x	19.300	-3.419	0.000
y	-3.419	23.053	0.000
z	0.000	0.000	15.926

<r²> (average value of r²) Ų

<r2>	1261.607
(<r2>)1/2	35.519