All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-394.410964
Energy at 298.15K	-394.434468
HF Energy	-394.410964
Nuclear repulsion energy	516.001149

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-pVDZ

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	3090	2989	0.00
2	Ag	3015	2916	0.00
3	Ag	3011	2912	0.00
4	Ag	2999	2901	0.00
5	Ag	2996	2898	0.00
6	Ag	2992	2895	0.00
7	Ag	1502	1453	0.00
8	Ag	1492	1443	0.00
9	Ag	1481	1433	0.00
10	Ag	1478	1430	0.00
11	Ag	1475	1426	0.00
12	Ag	1398	1353	0.00
13	Ag	1388	1342	0.00
14	Ag	1383	1338	0.00
15	Ag	1334	1290	0.00
16	Ag	1257	1216	0.00
17	Ag	1149	1111	0.00
18	Ag	1076	1041	0.00
19	Ag	1071	1036	0.00
20	Ag	1028	995	0.00
21	Ag	1019	985	0.00
22	Ag	888	859	0.00
23	Ag	488	472	0.00
24	Ag	346	334	0.00
25	Ag	220	212	0.00
26	Ag	129	125	0.00
27	Au	3085	2984	179.25
28	Au	3062	2962	214.46
29	Au	3048	2948	4.35
30	Au	3029	2930	0.21
31	Au	3016	2917	0.14
32	Au	1491	1442	11.34
33	Au	1325	1282	0.01
34	Au	1319	1276	0.96
35	Au	1282	1240	0.21
36	Au	1214	1175	0.00
37	Au	1034	1000	0.04
38	Au	912	882	0.28
39	Au	787	761	0.48
40	Au	723	699	1.22
41	Au	714	691	4.57
42	Au	242	234	0.00
43	Au	147	143	0.00
44	Au	121	117	0.01
45	Au	53	52	0.01
46	Au	29	28	0.01
47	Bg	3085	2984	0.00
48	Bg	3055	2955	0.00
49	Bg	3039	2939	0.00
50	Bg	3021	2922	0.00
51	Bg	3014	2915	0.00
52	Bg	1491	1442	0.00
53	Bg	1326	1283	0.00
54	Bg	1315	1272	0.00
55	Bg	1307	1265	0.00
56	Bg	1248	1208	0.00
57	Bg	1194	1155	0.00
58	Bg	978	946	0.00
59	Bg	845	818	0.00
60	Bg	745	721	0.00
61	Bg	715	692	0.00
62	Bg	241	233	0.00
63	Bg	154	149	0.00
64	Bg	103	100	0.00
65	Bg	73	70	0.00
66	Bu	3090	2989	107.39
67	Bu	3015	2916	129.83
68	Bu	3012	2914	233.19
69	Bu	3005	2907	24.72
70	Bu	2994	2897	4.75
71	Bu	2993	2895	0.01
72	Bu	1505	1456	8.59
73	Bu	1497	1448	1.33
74	Bu	1486	1437	0.74
75	Bu	1478	1429	0.49
76	Bu	1475	1426	0.00
77	Bu	1398	1353	1.94
78	Bu	1389	1344	1.34
79	Bu	1364	1319	1.89
80	Bu	1296	1254	2.28
81	Bu	1215	1176	5.42
82	Bu	1103	1067	1.97
83	Bu	1075	1040	0.24
84	Bu	1052	1018	0.50
85	Bu	989	957	0.03
86	Bu	896	867	2.83
87	Bu	458	443	0.02
88	Bu	391	378	0.16
89	Bu	231	223	0.00
90	Bu	54	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 65871.5 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 63717.5 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 TPSSh/aug-cc-pVDZ

A	B	C
0.28227	0.00840	0.00828

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.767	0.000
C2	-0.002	-0.767	0.000
C3	-1.405	1.378	0.000
C4	1.405	-1.378	0.000
C5	-1.405	2.911	0.000
C6	1.405	-2.911	0.000
C7	-2.813	3.520	0.000
C8	2.813	-3.520	0.000
C9	-2.806	5.053	0.000
C10	2.806	-5.053	0.000
H11	0.555	1.129	0.882
H12	0.555	1.129	-0.882
H13	-0.555	-1.129	0.882
H14	-0.555	-1.129	-0.882
H15	-1.959	1.015	-0.882
H16	-1.959	1.015	0.882
H17	1.959	-1.015	-0.882
H18	1.959	-1.015	0.882
H19	-0.852	3.275	0.882
H20	-0.852	3.275	-0.882
H21	0.852	-3.275	0.882
H22	0.852	-3.275	-0.882
H23	-3.364	3.156	-0.882
H24	-3.364	3.156	0.882
H25	3.364	-3.156	-0.882
H26	3.364	-3.156	0.882
H27	-3.828	5.457	0.000
H28	-2.288	5.444	0.889
H29	-2.288	5.444	-0.889
H30	3.828	-5.457	0.000
H31	2.288	-5.444	0.889
H32	2.288	-5.444	-0.889

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		1.5339	1.5338	2.5632	2.5647	3.9370	3.9374	5.1268	5.1234	6.4600	1.1028	1.1028	2.1641	2.1641	2.1639	2.1639	2.7898	2.7898	2.7926	2.7926	4.2237	4.2237	4.2209	4.2209	5.2418	5.2418	6.0552	5.2830	5.2830	7.3063	6.6781	6.6781
C2	1.5339		2.5632	1.5338	3.9370	2.5647	5.1268	3.9374	6.4600	5.1234	2.1641	2.1641	1.1028	1.1028	2.7898	2.7898	2.1639	2.1639	4.2237	4.2237	2.7926	2.7926	5.2418	5.2418	4.2209	4.2209	7.3063	6.6781	6.6781	6.0552	5.2830	5.2830
C3	1.5338	2.5632		3.9361	1.5335	5.1280	2.5636	6.4642	3.9327	7.6867	2.1644	2.1644	2.7902	2.7902	1.1029	1.1029	4.2213	4.2213	2.1643	2.1643	5.2464	5.2464	2.7890	2.7890	6.6396	6.6396	4.7446	4.2551	4.2551	8.6085	7.8085	7.8085
C4	2.5632	1.5338	3.9361		5.1280	1.5335	6.4642	2.5636	7.6867	3.9327	2.7902	2.7902	2.1644	2.1644	4.2213	4.2213	1.1029	1.1029	5.2464	5.2464	2.1643	2.1643	6.6396	6.6396	2.7890	2.7890	8.6085	7.8085	7.8085	4.7446	4.2551	4.2551
C5	2.5647	3.9370	1.5335	5.1280		6.4655	1.5338	7.6916	2.5587	9.0088	2.7927	2.7927	4.2220	4.2220	2.1636	2.1636	5.2450	5.2450	1.1031	1.1031	6.6443	6.6443	2.1624	2.1624	7.7680	7.7680	3.5144	2.8258	2.8258	9.8702	9.1787	9.1787
C6	3.9370	2.5647	5.1280	1.5335	6.4655		7.6916	1.5338	9.0088	2.5587	4.2220	4.2220	2.7927	2.7927	5.2450	5.2450	2.1636	2.1636	6.6443	6.6443	1.1031	1.1031	7.7680	7.7680	2.1624	2.1624	9.8702	9.1787	9.1787	3.5144	2.8258	2.8258
C7	3.9374	5.1268	2.5636	6.4642	1.5338	7.6916		9.0124	1.5324	10.2503	4.2241	4.2241	5.2433	5.2433	2.7903	2.7903	6.6419	6.6419	2.1640	2.1640	7.7711	7.7711	1.1021	1.1021	9.1386	9.1386	2.1868	2.1834	2.1834	11.1669	10.3526	10.3526
C8	5.1268	3.9374	6.4642	2.5636	7.6916	1.5338	9.0124		10.2503	1.5324	5.2433	5.2433	4.2241	4.2241	6.6419	6.6419	2.7903	2.7903	7.7711	7.7711	2.1640	2.1640	9.1386	9.1386	1.1021	1.1021	11.1669	10.3526	10.3526	2.1868	2.1834	2.1834
C9	5.1234	6.4600	3.9327	7.6867	2.5587	9.0088	1.5324	10.2503		11.5589	5.2413	5.2413	6.6375	6.6375	4.2191	4.2191	7.7649	7.7649	2.7847	2.7847	9.1385	9.1385	2.1649	2.1649	10.3070	10.3070	1.0994	1.1005	1.1005	12.4285	11.7015	11.7015
C10	6.4600	5.1234	7.6867	3.9327	9.0088	2.5587	10.2503	1.5324	11.5589		6.6375	6.6375	5.2413	5.2413	7.7649	7.7649	4.2191	4.2191	9.1385	9.1385	2.7847	2.7847	10.3070	10.3070	2.1649	2.1649	12.4285	11.7015	11.7015	1.0994	1.1005	1.1005
H11	1.1028	2.1641	2.1644	2.7902	2.7927	4.2220	4.2241	5.2433	5.2413	6.6375		1.7648	2.5163	3.0735	3.0736	2.5165	3.1112	2.5623	2.5665	3.1147	4.4140	4.7538	4.7525	4.4128	5.4191	5.1238	6.2230	5.1679	5.4629	7.4073	6.7979	7.0248
H12	1.1028	2.1641	2.1644	2.7902	2.7927	4.2220	4.2241	5.2433	5.2413	6.6375	1.7648		3.0735	2.5163	2.5165	3.0736	2.5623	3.1112	3.1147	2.5665	4.7538	4.4140	4.4128	4.7525	5.1238	5.4191	6.2230	5.4629	5.1679	7.4073	7.0248	6.7979
H13	2.1641	1.1028	2.7902	2.1644	4.2220	2.7927	5.2433	4.2241	6.6375	5.2413	2.5163	3.0735		1.7648	3.1112	2.5623	3.0736	2.5165	4.4140	4.7538	2.5665	3.1147	5.4191	5.1238	4.7525	4.4128	7.4073	6.7979	7.0248	6.2230	5.1679	5.4629
H14	2.1641	1.1028	2.7902	2.1644	4.2220	2.7927	5.2433	4.2241	6.6375	5.2413	3.0735	2.5163	1.7648		2.5623	3.1112	2.5165	3.0736	4.7538	4.4140	3.1147	2.5665	5.1238	5.4191	4.4128	4.7525	7.4073	7.0248	6.7979	6.2230	5.4629	5.1679
H15	2.1639	2.7898	1.1029	4.2213	2.1636	5.2450	2.7903	6.6419	4.2191	7.7649	3.0736	2.5165	3.1112	2.5623		1.7647	4.4119	4.7517	3.0736	2.5164	5.4240	5.1288	2.5615	3.1104	6.7625	6.9889	4.8998	4.7818	4.4417	8.7265	7.9304	7.7302
H16	2.1639	2.7898	1.1029	4.2213	2.1636	5.2450	2.7903	6.6419	4.2191	7.7649	2.5165	3.0736	2.5623	3.1112	1.7647		4.7517	4.4119	2.5164	3.0736	5.1288	5.4240	3.1104	2.5615	6.9889	6.7625	4.8998	4.4417	4.7818	8.7265	7.7302	7.9304
H17	2.7898	2.1639	4.2213	1.1029	5.2450	2.1636	6.6419	2.7903	7.7649	4.2191	3.1112	2.5623	3.0736	2.5165	4.4119	4.7517		1.7647	5.4240	5.1288	3.0736	2.5164	6.7625	6.9889	2.5615	3.1104	8.7265	7.9304	7.7302	4.8998	4.7818	4.4417
H18	2.7898	2.1639	4.2213	1.1029	5.2450	2.1636	6.6419	2.7903	7.7649	4.2191	2.5623	3.1112	2.5165	3.0736	4.7517	4.4119	1.7647		5.1288	5.4240	2.5164	3.0736	6.9889	6.7625	3.1104	2.5615	8.7265	7.7302	7.9304	4.8998	4.4417	4.7818
H19	2.7926	4.2237	2.1643	5.2464	1.1031	6.6443	2.1640	7.7711	2.7847	9.1385	2.5665	3.1147	4.4140	4.7538	3.0736	2.5164	5.4240	5.1288		1.7649	6.7683	6.9946	3.0721	2.5148	7.8902	7.6903	3.7941	2.6014	3.1470	9.9467	9.2677	9.4354
H20	2.7926	4.2237	2.1643	5.2464	1.1031	6.6443	2.1640	7.7711	2.7847	9.1385	3.1147	2.5665	4.7538	4.4140	2.5164	3.0736	5.1288	5.4240	1.7649		6.9946	6.7683	2.5148	3.0721	7.6903	7.8902	3.7941	3.1470	2.6014	9.9467	9.4354	9.2677
H21	4.2237	2.7926	5.2464	2.1643	6.6443	1.1031	7.7711	2.1640	9.1385	2.7847	4.4140	4.7538	2.5665	3.1147	5.4240	5.1288	3.0736	2.5164	6.7683	6.9946		1.7649	7.8902	7.6903	3.0721	2.5148	9.9467	9.2677	9.4354	3.7941	2.6014	3.1470
H22	4.2237	2.7926	5.2464	2.1643	6.6443	1.1031	7.7711	2.1640	9.1385	2.7847	4.7538	4.4140	3.1147	2.5665	5.1288	5.4240	2.5164	3.0736	6.9946	6.7683	1.7649		7.6903	7.8902	2.5148	3.0721	9.9467	9.4354	9.2677	3.7941	3.1470	2.6014
H23	4.2209	5.2418	2.7890	6.6396	2.1624	7.7680	1.1021	9.1386	2.1649	10.3070	4.7525	4.4128	5.4191	5.1238	2.5615	3.1104	6.7625	6.9889	3.0721	2.5148	7.8902	7.6903		1.7641	9.2261	9.3933	2.5076	3.0870	2.5287	11.2561	10.4429	10.2917
H24	4.2209	5.2418	2.7890	6.6396	2.1624	7.7680	1.1021	9.1386	2.1649	10.3070	4.4128	4.7525	5.1238	5.4191	3.1104	2.5615	6.9889	6.7625	2.5148	3.0721	7.6903	7.8902	1.7641		9.3933	9.2261	2.5076	2.5287	3.0870	11.2561	10.2917	10.4429
H25	5.2418	4.2209	6.6396	2.7890	7.7680	2.1624	9.1386	1.1021	10.3070	2.1649	5.4191	5.1238	4.7525	4.4128	6.7625	6.9889	2.5615	3.1104	7.8902	7.6903	3.0721	2.5148	9.2261	9.3933		1.7641	11.2561	10.4429	10.2917	2.5076	3.0870	2.5287
H26	5.2418	4.2209	6.6396	2.7890	7.7680	2.1624	9.1386	1.1021	10.3070	2.1649	5.1238	5.4191	4.4128	4.7525	6.9889	6.7625	3.1104	2.5615	7.6903	7.8902	2.5148	3.0721	9.3933	9.2261	1.7641		11.2561	10.2917	10.4429	2.5076	2.5287	3.0870
H27	6.0552	7.3063	4.7446	8.6085	3.5144	9.8702	2.1868	11.1669	1.0994	12.4285	6.2230	6.2230	7.4073	7.4073	4.8998	4.8998	8.7265	8.7265	3.7941	3.7941	9.9467	9.9467	2.5076	2.5076	11.2561	11.2561		1.7780	1.7780	13.3320	12.5316	12.5316
H28	5.2830	6.6781	4.2551	7.8085	2.8258	9.1787	2.1834	10.3526	1.1005	11.7015	5.1679	5.4629	6.7979	7.0248	4.7818	4.4417	7.9304	7.7302	2.6014	3.1470	9.2677	9.4354	3.0870	2.5287	10.4429	10.2917	1.7780		1.7773	12.5316	11.8112	11.9441
H29	5.2830	6.6781	4.2551	7.8085	2.8258	9.1787	2.1834	10.3526	1.1005	11.7015	5.4629	5.1679	7.0248	6.7979	4.4417	4.7818	7.7302	7.9304	3.1470	2.6014	9.4354	9.2677	2.5287	3.0870	10.2917	10.4429	1.7780	1.7773		12.5316	11.9441	11.8112
H30	7.3063	6.0552	8.6085	4.7446	9.8702	3.5144	11.1669	2.1868	12.4285	1.0994	7.4073	7.4073	6.2230	6.2230	8.7265	8.7265	4.8998	4.8998	9.9467	9.9467	3.7941	3.7941	11.2561	11.2561	2.5076	2.5076	13.3320	12.5316	12.5316		1.7780	1.7780
H31	6.6781	5.2830	7.8085	4.2551	9.1787	2.8258	10.3526	2.1834	11.7015	1.1005	6.7979	7.0248	5.1679	5.4629	7.9304	7.7302	4.7818	4.4417	9.2677	9.4354	2.6014	3.1470	10.4429	10.2917	3.0870	2.5287	12.5316	11.8112	11.9441	1.7780		1.7773
H32	6.6781	5.2830	7.8085	4.2551	9.1787	2.8258	10.3526	2.1834	11.7015	1.1005	7.0248	6.7979	5.4629	5.1679	7.7302	7.9304	4.4417	4.7818	9.4354	9.2677	3.1470	2.6014	10.2917	10.4429	2.5287	3.0870	12.5316	11.9441	11.8112	1.7780	1.7773

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.348		C1	C2	H13	109.230
C1	C2	H14	109.230		C1	C3	C5	113.468
C1	C3	H15	109.215		C1	C3	H16	109.215
C2	C1	C3	113.348		C2	C1	H11	109.230
C2	C1	H12	109.230		C2	C4	C6	113.468
C2	C4	H17	109.215		C2	C4	H18	109.215
C3	C1	H11	109.255		C3	C1	H12	109.255
C3	C5	C7	113.393		C3	C5	H19	109.253
C3	C5	H20	109.253		C4	C2	H13	109.255
C4	C2	H14	109.255		C4	C6	C8	113.393
C4	C6	H21	109.253		C4	C6	H22	109.253
C5	C3	H15	109.212		C5	C3	H16	109.212
C5	C7	C9	113.121		C5	C7	H23	109.144
C5	C7	H24	109.144		C6	C4	H17	109.212
C6	C4	H18	109.212		C6	C8	C10	113.121
C6	C8	H25	109.144		C6	C8	H26	109.144
C7	C5	H19	109.218		C7	C5	H20	109.218
C7	C9	H27	111.319		C7	C9	H28	110.983
C7	C9	H29	110.983		C8	C6	H21	109.218
C8	C6	H22	109.218		C8	C10	H30	111.319
C8	C10	H31	110.983		C8	C10	H32	110.983
C9	C7	H23	109.437		C9	C7	H24	109.437
C10	C8	H25	109.437		C10	C8	H26	109.437
H11	C1	H12	106.281		H13	C2	H14	106.281
H15	C3	H16	106.267		H17	C4	H18	106.267
H19	C5	H20	106.257		H21	C6	H22	106.257
H23	C7	H24	106.332		H25	C8	H26	106.332
H27	C9	H28	107.848		H27	C9	H29	107.848
H28	C9	H29	107.703		H30	C10	H31	107.848
H30	C10	H32	107.848		H31	C10	H32	107.703

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.573
2	C	0.573
3	C	0.616
4	C	0.616
5	C	0.585
6	C	0.585
7	C	0.851
8	C	0.851
9	C	0.504
10	C	0.504
11	H	-0.343
12	H	-0.343
13	H	-0.343
14	H	-0.343
15	H	-0.358
16	H	-0.358
17	H	-0.358
18	H	-0.358
19	H	-0.347
20	H	-0.347
21	H	-0.347
22	H	-0.347
23	H	-0.299
24	H	-0.299
25	H	-0.299
26	H	-0.299
27	H	-0.150
28	H	-0.142
29	H	-0.142
30	H	-0.150
31	H	-0.142
32	H	-0.142

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	19.429	-3.394	0.000
y	-3.394	23.238	0.000
z	0.000	0.000	16.080

<r²> (average value of r²) Ų

<r2>	1267.653
(<r2>)1/2	35.604