All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP=FULL/6-311G**

	hartrees
Energy at 0K	-394.020947
Energy at 298.15K	-394.044689
HF Energy	-393.464104
Nuclear repulsion energy	517.534476

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 B2PLYP=FULL/6-311G**

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	3120	3120	0.00
2	Ag	3047	3047	0.00
3	Ag	3040	3040	0.00
4	Ag	3028	3028	0.00
5	Ag	3024	3024	0.00
6	Ag	3021	3021	0.00
7	Ag	1527	1527	0.00
8	Ag	1517	1517	0.00
9	Ag	1506	1506	0.00
10	Ag	1502	1502	0.00
11	Ag	1498	1498	0.00
12	Ag	1426	1426	0.00
13	Ag	1417	1417	0.00
14	Ag	1412	1412	0.00
15	Ag	1361	1361	0.00
16	Ag	1284	1284	0.00
17	Ag	1165	1165	0.00
18	Ag	1088	1088	0.00
19	Ag	1083	1083	0.00
20	Ag	1046	1046	0.00
21	Ag	1028	1028	0.00
22	Ag	903	903	0.00
23	Ag	504	504	0.00
24	Ag	360	360	0.00
25	Ag	223	223	0.00
26	Ag	133	133	0.00
27	Au	3117	3117	143.60
28	Au	3091	3091	193.81
29	Au	3076	3076	3.94
30	Au	3058	3058	0.14
31	Au	3046	3046	0.12
32	Au	1516	1516	14.63
33	Au	1349	1349	0.07
34	Au	1343	1343	0.90
35	Au	1306	1306	0.14
36	Au	1237	1237	0.01
37	Au	1058	1058	0.09
38	Au	937	937	0.43
39	Au	812	812	0.63
40	Au	746	746	1.35
41	Au	734	734	5.16
42	Au	249	249	0.00
43	Au	150	150	0.00
44	Au	128	128	0.00
45	Au	51	51	0.01
46	Au	31	31	0.00
47	Bg	3117	3117	0.00
48	Bg	3084	3084	0.00
49	Bg	3067	3067	0.00
50	Bg	3051	3051	0.00
51	Bg	3045	3045	0.00
52	Bg	1516	1516	0.00
53	Bg	1351	1351	0.00
54	Bg	1337	1337	0.00
55	Bg	1332	1332	0.00
56	Bg	1272	1272	0.00
57	Bg	1216	1216	0.00
58	Bg	1003	1003	0.00
59	Bg	871	871	0.00
60	Bg	769	769	0.00
61	Bg	737	737	0.00
62	Bg	249	249	0.00
63	Bg	161	161	0.00
64	Bg	102	102	0.00
65	Bg	78	78	0.00
66	Bu	3120	3120	88.42
67	Bu	3047	3047	93.90
68	Bu	3041	3041	206.39
69	Bu	3034	3034	23.26
70	Bu	3023	3023	4.08
71	Bu	3021	3021	0.13
72	Bu	1529	1529	14.51
73	Bu	1522	1522	1.50
74	Bu	1511	1511	1.01
75	Bu	1502	1502	0.35
76	Bu	1498	1498	0.00
77	Bu	1426	1426	4.71
78	Bu	1419	1419	1.65
79	Bu	1392	1392	1.05
80	Bu	1323	1323	1.11
81	Bu	1243	1243	1.11
82	Bu	1125	1125	5.10
83	Bu	1087	1087	0.23
84	Bu	1063	1063	0.45
85	Bu	1000	1000	0.00
86	Bu	913	913	3.22
87	Bu	476	476	0.02
88	Bu	402	402	0.13
89	Bu	241	241	0.00
90	Bu	54	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66832.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 66832.5 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 B2PLYP=FULL/6-311G**

A	B	C
0.28444	0.00844	0.00832

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

Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.765	0.000
C2	-0.001	-0.765	0.000
C3	-1.402	1.375	0.000
C4	1.402	-1.375	0.000
C5	-1.402	2.905	0.000
C6	1.402	-2.905	0.000
C7	-2.805	3.515	0.000
C8	2.805	-3.515	0.000
C9	-2.794	5.044	0.000
C10	2.794	-5.044	0.000
H11	0.552	1.125	0.878
H12	0.552	1.125	-0.878
H13	-0.552	-1.125	0.878
H14	-0.552	-1.125	-0.878
H15	-1.952	1.014	-0.878
H16	-1.952	1.014	0.878
H17	1.952	-1.014	-0.878
H18	1.952	-1.014	0.878
H19	-0.852	3.267	0.878
H20	-0.852	3.267	-0.878
H21	0.852	-3.267	0.878
H22	0.852	-3.267	-0.878
H23	-3.354	3.153	-0.877
H24	-3.354	3.153	0.877
H25	3.354	-3.153	-0.877
H26	3.354	-3.153	0.877
H27	-3.807	5.452	0.000
H28	-2.277	5.431	0.883
H29	-2.277	5.431	-0.883
H30	3.807	-5.452	0.000
H31	2.277	-5.431	0.883
H32	2.277	-5.431	-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		1.5303	1.5302	2.5579	2.5591	3.9285	3.9293	5.1168	5.1110	6.4456	1.0968	1.0968	2.1563	2.1563	2.1561	2.1561	2.7826	2.7826	2.7849	2.7849	4.2130	4.2130	4.2104	4.2104	5.2307	5.2307	6.0393	5.2672	5.2672	7.2897	6.6599	6.6599
C2	1.5303		2.5579	1.5302	3.9285	2.5591	5.1168	3.9293	6.4456	5.1110	2.1563	2.1563	1.0968	1.0968	2.7826	2.7826	2.1561	2.1561	4.2130	4.2130	2.7849	2.7849	5.2307	5.2307	4.2104	4.2104	7.2897	6.6599	6.6599	6.0393	5.2672	5.2672
C3	1.5302	2.5579		3.9277	1.5300	5.1170	2.5590	6.4510	3.9241	7.6689	2.1564	2.1564	2.7830	2.7830	1.0968	1.0968	4.2108	4.2108	2.1565	2.1565	5.2342	5.2342	2.7819	2.7819	6.6251	6.6251	4.7336	4.2423	4.2423	8.5877	7.7874	7.7874
C4	2.5579	1.5302	3.9277		5.1170	1.5300	6.4510	2.5590	7.6689	3.9241	2.7830	2.7830	2.1564	2.1564	4.2108	4.2108	1.0968	1.0968	5.2342	5.2342	2.1565	2.1565	6.6251	6.6251	2.7819	2.7819	8.5877	7.7874	7.7874	4.7336	4.2423	4.2423
C5	2.5591	3.9285	1.5300	5.1170		6.4515	1.5301	7.6759	2.5519	8.9887	2.7848	2.7848	4.2116	4.2116	2.1559	2.1559	5.2329	5.2329	1.0969	1.0969	6.6288	6.6288	2.1539	2.1539	7.7517	7.7517	3.5032	2.8154	2.8154	9.8479	9.1549	9.1549
C6	3.9285	2.5591	5.1170	1.5300	6.4515		7.6759	1.5301	8.9887	2.5519	4.2116	4.2116	2.7848	2.7848	5.2329	5.2329	2.1559	2.1559	6.6288	6.6288	1.0969	1.0969	7.7517	7.7517	2.1539	2.1539	9.8479	9.1549	9.1549	3.5032	2.8154	2.8154
C7	3.9293	5.1168	2.5590	6.4510	1.5301	7.6759		8.9945	1.5293	10.2279	4.2132	4.2132	5.2327	5.2327	2.7841	2.7841	6.6272	6.6272	2.1557	2.1557	7.7548	7.7548	1.0957	1.0957	9.1196	9.1196	2.1809	2.1748	2.1748	11.1416	10.3270	10.3270
C8	5.1168	3.9293	6.4510	2.5590	7.6759	1.5301	8.9945		10.2279	1.5293	5.2327	5.2327	4.2132	4.2132	6.6272	6.6272	2.7841	2.7841	7.7548	7.7548	2.1557	2.1557	9.1196	9.1196	1.0957	1.0957	11.1416	10.3270	10.3270	2.1809	2.1748	2.1748
C9	5.1110	6.4456	3.9241	7.6689	2.5519	8.9887	1.5293	10.2279		11.5323	5.2269	5.2269	6.6226	6.6226	4.2093	4.2093	7.7460	7.7460	2.7748	2.7748	9.1177	9.1177	2.1584	2.1584	10.2837	10.2837	1.0925	1.0934	1.0934	12.3994	11.6717	11.6717
C10	6.4456	5.1110	7.6689	3.9241	8.9887	2.5519	10.2279	1.5293	11.5323		6.6226	6.6226	5.2269	5.2269	7.7460	7.7460	4.2093	4.2093	9.1177	9.1177	2.7748	2.7748	10.2837	10.2837	2.1584	2.1584	12.3994	11.6717	11.6717	1.0925	1.0934	1.0934
H11	1.0968	2.1563	2.1564	2.7830	2.7848	4.2116	4.2132	5.2327	5.2269	6.6226		1.7552	2.5065	3.0600	3.0599	2.5064	3.1016	2.5572	2.5605	3.1043	4.4022	4.7391	4.7374	4.4006	5.4068	5.1143	6.2042	5.1522	5.4446	7.3913	6.7798	7.0046
H12	1.0968	2.1563	2.1564	2.7830	2.7848	4.2116	4.2132	5.2327	5.2269	6.6226	1.7552		3.0600	2.5065	2.5064	3.0599	2.5572	3.1016	3.1043	2.5605	4.7391	4.4022	4.4006	4.7374	5.1143	5.4068	6.2042	5.4446	5.1522	7.3913	7.0046	6.7798
H13	2.1563	1.0968	2.7830	2.1564	4.2116	2.7848	5.2327	4.2132	6.6226	5.2269	2.5065	3.0600		1.7552	3.1016	2.5572	3.0599	2.5064	4.4022	4.7391	2.5605	3.1043	5.4068	5.1143	4.7374	4.4006	7.3913	6.7798	7.0046	6.2042	5.1522	5.4446
H14	2.1563	1.0968	2.7830	2.1564	4.2116	2.7848	5.2327	4.2132	6.6226	5.2269	3.0600	2.5065	1.7552		2.5572	3.1016	2.5064	3.0599	4.7391	4.4022	3.1043	2.5605	5.1143	5.4068	4.4006	4.7374	7.3913	7.0046	6.7798	6.2042	5.4446	5.1522
H15	2.1561	2.7826	1.0968	4.2108	2.1559	5.2329	2.7841	6.6272	4.2093	7.7460	3.0599	2.5064	3.1016	2.5572		1.7551	4.4001	4.7372	3.0599	2.5066	5.4103	5.1177	2.5570	3.1010	6.7469	6.9713	4.8893	4.7658	4.4288	8.7038	7.9078	7.7094
H16	2.1561	2.7826	1.0968	4.2108	2.1559	5.2329	2.7841	6.6272	4.2093	7.7460	2.5064	3.0599	2.5572	3.1016	1.7551		4.7372	4.4001	2.5066	3.0599	5.1177	5.4103	3.1010	2.5570	6.9713	6.7469	4.8893	4.4288	4.7658	8.7038	7.7094	7.9078
H17	2.7826	2.1561	4.2108	1.0968	5.2329	2.1559	6.6272	2.7841	7.7460	4.2093	3.1016	2.5572	3.0599	2.5064	4.4001	4.7372		1.7551	5.4103	5.1177	3.0599	2.5066	6.7469	6.9713	2.5570	3.1010	8.7038	7.9078	7.7094	4.8893	4.7658	4.4288
H18	2.7826	2.1561	4.2108	1.0968	5.2329	2.1559	6.6272	2.7841	7.7460	4.2093	2.5572	3.1016	2.5064	3.0599	4.7372	4.4001	1.7551		5.1177	5.4103	2.5066	3.0599	6.9713	6.7469	3.1010	2.5570	8.7038	7.7094	7.9078	4.8893	4.4288	4.7658
H19	2.7849	4.2130	2.1565	5.2342	1.0969	6.6288	2.1557	7.7548	2.7748	9.1177	2.5605	3.1043	4.4022	4.7391	3.0599	2.5066	5.4103	5.1177		1.7550	6.7519	6.9762	3.0576	2.5043	7.8727	7.6747	3.7788	2.5917	3.1329	9.9245	9.2437	9.4098
H20	2.7849	4.2130	2.1565	5.2342	1.0969	6.6288	2.1557	7.7548	2.7748	9.1177	3.1043	2.5605	4.7391	4.4022	2.5066	3.0599	5.1177	5.4103	1.7550		6.9762	6.7519	2.5043	3.0576	7.6747	7.8727	3.7788	3.1329	2.5917	9.9245	9.4098	9.2437
H21	4.2130	2.7849	5.2342	2.1565	6.6288	1.0969	7.7548	2.1557	9.1177	2.7748	4.4022	4.7391	2.5605	3.1043	5.4103	5.1177	3.0599	2.5066	6.7519	6.9762		1.7550	7.8727	7.6747	3.0576	2.5043	9.9245	9.2437	9.4098	3.7788	2.5917	3.1329
H22	4.2130	2.7849	5.2342	2.1565	6.6288	1.0969	7.7548	2.1557	9.1177	2.7748	4.7391	4.4022	3.1043	2.5605	5.1177	5.4103	2.5066	3.0599	6.9762	6.7519	1.7550		7.6747	7.8727	2.5043	3.0576	9.9245	9.4098	9.2437	3.7788	3.1329	2.5917
H23	4.2104	5.2307	2.7819	6.6251	2.1539	7.7517	1.0957	9.1196	2.1584	10.2837	4.7374	4.4006	5.4068	5.1143	2.5570	3.1010	6.7469	6.9713	3.0576	2.5043	7.8727	7.6747		1.7536	9.2065	9.3720	2.5020	3.0732	2.5197	11.2293	10.4161	10.2664
H24	4.2104	5.2307	2.7819	6.6251	2.1539	7.7517	1.0957	9.1196	2.1584	10.2837	4.4006	4.7374	5.1143	5.4068	3.1010	2.5570	6.9713	6.7469	2.5043	3.0576	7.6747	7.8727	1.7536		9.3720	9.2065	2.5020	2.5197	3.0732	11.2293	10.2664	10.4161
H25	5.2307	4.2104	6.6251	2.7819	7.7517	2.1539	9.1196	1.0957	10.2837	2.1584	5.4068	5.1143	4.7374	4.4006	6.7469	6.9713	2.5570	3.1010	7.8727	7.6747	3.0576	2.5043	9.2065	9.3720		1.7536	11.2293	10.4161	10.2664	2.5020	3.0732	2.5197
H26	5.2307	4.2104	6.6251	2.7819	7.7517	2.1539	9.1196	1.0957	10.2837	2.1584	5.1143	5.4068	4.4006	4.7374	6.9713	6.7469	3.1010	2.5570	7.6747	7.8727	2.5043	3.0576	9.3720	9.2065	1.7536		11.2293	10.2664	10.4161	2.5020	2.5197	3.0732
H27	6.0393	7.2897	4.7336	8.5877	3.5032	9.8479	2.1809	11.1416	1.0925	12.3994	6.2042	6.2042	7.3913	7.3913	4.8893	4.8893	8.7038	8.7038	3.7788	3.7788	9.9245	9.9245	2.5020	2.5020	11.2293	11.2293		1.7664	1.7664	13.2997	12.5000	12.5000
H28	5.2672	6.6599	4.2423	7.7874	2.8154	9.1549	2.1748	10.3270	1.0934	11.6717	5.1522	5.4446	6.7798	7.0046	4.7658	4.4288	7.9078	7.7094	2.5917	3.1329	9.2437	9.4098	3.0732	2.5197	10.4161	10.2664	1.7664		1.7654	12.5000	11.7787	11.9103
H29	5.2672	6.6599	4.2423	7.7874	2.8154	9.1549	2.1748	10.3270	1.0934	11.6717	5.4446	5.1522	7.0046	6.7798	4.4288	4.7658	7.7094	7.9078	3.1329	2.5917	9.4098	9.2437	2.5197	3.0732	10.2664	10.4161	1.7664	1.7654		12.5000	11.9103	11.7787
H30	7.2897	6.0393	8.5877	4.7336	9.8479	3.5032	11.1416	2.1809	12.3994	1.0925	7.3913	7.3913	6.2042	6.2042	8.7038	8.7038	4.8893	4.8893	9.9245	9.9245	3.7788	3.7788	11.2293	11.2293	2.5020	2.5020	13.2997	12.5000	12.5000		1.7664	1.7664
H31	6.6599	5.2672	7.7874	4.2423	9.1549	2.8154	10.3270	2.1748	11.6717	1.0934	6.7798	7.0046	5.1522	5.4446	7.9078	7.7094	4.7658	4.4288	9.2437	9.4098	2.5917	3.1329	10.4161	10.2664	3.0732	2.5197	12.5000	11.7787	11.9103	1.7664		1.7654
H32	6.6599	5.2672	7.7874	4.2423	9.1549	2.8154	10.3270	2.1748	11.6717	1.0934	7.0046	6.7798	5.4446	5.1522	7.7094	7.9078	4.4288	4.7658	9.4098	9.2437	3.1329	2.5917	10.2664	10.4161	2.5197	3.0732	12.5000	11.9103	11.7787	1.7664	1.7654

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.394		C1	C2	H13	109.222
C1	C2	H14	109.222		C1	C3	C5	113.492
C1	C3	H15	109.203		C1	C3	H16	109.203
C2	C1	C3	113.394		C2	C1	H11	109.222
C2	C1	H12	109.222		C2	C4	C6	113.492
C2	C4	H17	109.203		C2	C4	H18	109.203
C3	C1	H11	109.230		C3	C1	H12	109.230
C3	C5	C7	113.490		C3	C5	H19	109.244
C3	C5	H20	109.244		C4	C2	H13	109.230
C4	C2	H14	109.230		C4	C6	C8	113.490
C4	C6	H21	109.244		C4	C6	H22	109.244
C5	C3	H15	109.204		C5	C3	H16	109.204
C5	C7	C9	113.053		C5	C7	H23	109.111
C5	C7	H24	109.111		C6	C4	H17	109.204
C6	C4	H18	109.204		C6	C8	C10	113.053
C6	C8	H25	109.111		C6	C8	H26	109.111
C7	C5	H19	109.176		C7	C5	H20	109.176
C7	C9	H27	111.489		C7	C9	H28	110.950
C7	C9	H29	110.950		C8	C6	H21	109.176
C8	C6	H22	109.176		C8	C10	H30	111.489
C8	C10	H31	110.950		C8	C10	H32	110.950
C9	C7	H23	109.520		C9	C7	H24	109.520
C10	C8	H25	109.520		C10	C8	H26	109.520
H11	C1	H12	106.298		H13	C2	H14	106.298
H15	C3	H16	106.283		H17	C4	H18	106.283
H19	C5	H20	106.258		H21	C6	H22	106.258
H23	C7	H24	106.301		H25	C8	H26	106.301
H27	C9	H28	107.814		H27	C9	H29	107.814
H28	C9	H29	107.660		H30	C10	H31	107.814
H30	C10	H32	107.814		H31	C10	H32	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability