All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-393.795908
Energy at 298.15K	-393.819714
HF Energy	-393.363530
Nuclear repulsion energy	517.272589

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/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	3149	2990	0.00
2	Ag	3074	2918	0.00
3	Ag	3063	2908	0.00
4	Ag	3052	2897	0.00
5	Ag	3048	2893	0.00
6	Ag	3045	2890	0.00
7	Ag	1562	1483	0.00
8	Ag	1552	1473	0.00
9	Ag	1540	1462	0.00
10	Ag	1537	1459	0.00
11	Ag	1533	1455	0.00
12	Ag	1459	1385	0.00
13	Ag	1445	1372	0.00
14	Ag	1438	1365	0.00
15	Ag	1384	1314	0.00
16	Ag	1304	1238	0.00
17	Ag	1178	1118	0.00
18	Ag	1096	1040	0.00
19	Ag	1093	1037	0.00
20	Ag	1058	1004	0.00
21	Ag	1038	985	0.00
22	Ag	913	866	0.00
23	Ag	508	482	0.00
24	Ag	363	345	0.00
25	Ag	225	214	0.00
26	Ag	135	128	0.00
27	Au	3147	2987	123.63
28	Au	3115	2957	203.99
29	Au	3102	2944	3.92
30	Au	3084	2927	0.13
31	Au	3073	2916	0.10
32	Au	1551	1472	11.87
33	Au	1370	1300	0.06
34	Au	1362	1293	0.74
35	Au	1326	1259	0.13
36	Au	1259	1195	0.02
37	Au	1072	1018	0.11
38	Au	950	902	0.51
39	Au	822	780	0.74
40	Au	753	715	1.31
41	Au	743	705	6.00
42	Au	256	243	0.00
43	Au	157	149	0.00
44	Au	133	126	0.00
45	Au	55	52	0.00
46	Au	32	31	0.00
47	Bg	3147	2987	0.00
48	Bg	3109	2951	0.00
49	Bg	3093	2936	0.00
50	Bg	3077	2920	0.00
51	Bg	3072	2916	0.00
52	Bg	1551	1472	0.00
53	Bg	1371	1301	0.00
54	Bg	1356	1287	0.00
55	Bg	1352	1283	0.00
56	Bg	1293	1227	0.00
57	Bg	1239	1176	0.00
58	Bg	1017	965	0.00
59	Bg	883	838	0.00
60	Bg	777	738	0.00
61	Bg	745	707	0.00
62	Bg	255	242	0.00
63	Bg	168	160	0.00
64	Bg	109	103	0.00
65	Bg	80	76	0.00
66	Bu	3149	2989	82.74
67	Bu	3074	2918	76.69
68	Bu	3064	2909	197.71
69	Bu	3058	2903	27.32
70	Bu	3047	2893	3.97
71	Bu	3045	2891	0.03
72	Bu	1564	1485	6.85
73	Bu	1558	1479	1.19
74	Bu	1546	1467	0.85
75	Bu	1537	1459	0.53
76	Bu	1533	1455	0.01
77	Bu	1459	1385	2.88
78	Bu	1446	1372	1.03
79	Bu	1417	1345	1.75
80	Bu	1345	1277	2.22
81	Bu	1262	1198	3.89
82	Bu	1139	1081	5.03
83	Bu	1096	1041	0.22
84	Bu	1073	1018	0.30
85	Bu	1010	959	0.02
86	Bu	923	876	3.30
87	Bu	480	455	0.03
88	Bu	404	384	0.14
89	Bu	243	231	0.02
90	Bu	54	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67686.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 64248.2 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/6-31G*

A	B	C
0.28381	0.00843	0.00832

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.766	0.000
C2	-0.001	-0.766	0.000
C3	-1.403	1.375	0.000
C4	1.403	-1.375	0.000
C5	-1.403	2.905	0.000
C6	1.403	-2.905	0.000
C7	-2.808	3.514	0.000
C8	2.808	-3.514	0.000
C9	-2.797	5.043	0.000
C10	2.797	-5.043	0.000
H11	0.553	1.127	0.878
H12	0.553	1.127	-0.878
H13	-0.553	-1.127	0.878
H14	-0.553	-1.127	-0.878
H15	-1.955	1.013	-0.878
H16	-1.955	1.013	0.878
H17	1.955	-1.013	-0.878
H18	1.955	-1.013	0.878
H19	-0.852	3.268	0.878
H20	-0.852	3.268	-0.878
H21	0.852	-3.268	0.878
H22	0.852	-3.268	-0.878
H23	-3.358	3.151	-0.877
H24	-3.358	3.151	0.877
H25	3.358	-3.151	-0.877
H26	3.358	-3.151	0.877
H27	-3.813	5.451	0.000
H28	-2.281	5.432	0.883
H29	-2.281	5.432	-0.883
H30	3.813	-5.451	0.000
H31	2.281	-5.432	0.883
H32	2.281	-5.432	-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		1.5310	1.5310	2.5586	2.5597	3.9295	3.9300	5.1178	5.1120	6.4468	1.0981	1.0981	2.1585	2.1585	2.1583	2.1583	2.7838	2.7838	2.7862	2.7862	4.2150	4.2150	4.2126	4.2126	5.2325	5.2325	6.0413	5.2694	5.2694	7.2917	6.6626	6.6626
C2	1.5310		2.5586	1.5310	3.9295	2.5597	5.1178	3.9300	6.4468	5.1120	2.1585	2.1585	1.0981	1.0981	2.7838	2.7838	2.1583	2.1583	4.2150	4.2150	2.7862	2.7862	5.2325	5.2325	4.2126	4.2126	7.2917	6.6626	6.6626	6.0413	5.2694	5.2694
C3	1.5310	2.5586		3.9289	1.5308	5.1182	2.5592	6.4524	3.9247	7.6705	2.1586	2.1586	2.7842	2.7842	1.0981	1.0981	4.2128	4.2128	2.1588	2.1588	5.2359	5.2359	2.7833	2.7833	6.6276	6.6276	4.7350	4.2444	4.2444	8.5903	7.7902	7.7902
C4	2.5586	1.5310	3.9289		5.1182	1.5308	6.4524	2.5592	7.6705	3.9247	2.7842	2.7842	2.1586	2.1586	4.2128	4.2128	1.0981	1.0981	5.2359	5.2359	2.1588	2.1588	6.6276	6.6276	2.7833	2.7833	8.5903	7.7902	7.7902	4.7350	4.2444	4.2444
C5	2.5597	3.9295	1.5308	5.1182		6.4531	1.5307	7.6774	2.5523	8.9905	2.7858	2.7858	4.2135	4.2135	2.1581	2.1581	5.2345	5.2345	1.0982	1.0982	6.6312	6.6312	2.1565	2.1565	7.7540	7.7540	3.5048	2.8170	2.8170	9.8505	9.1581	9.1581
C6	3.9295	2.5597	5.1182	1.5308	6.4531		7.6774	1.5307	8.9905	2.5523	4.2135	4.2135	2.7858	2.7858	5.2345	5.2345	2.1581	2.1581	6.6312	6.6312	1.0982	1.0982	7.7540	7.7540	2.1565	2.1565	9.8505	9.1581	9.1581	3.5048	2.8170	2.8170
C7	3.9300	5.1178	2.5592	6.4524	1.5307	7.6774		8.9961	1.5294	10.2297	4.2148	4.2148	5.2339	5.2339	2.7848	2.7848	6.6292	6.6292	2.1577	2.1577	7.7567	7.7567	1.0971	1.0971	9.1222	9.1222	2.1819	2.1766	2.1766	11.1445	10.3301	10.3301
C8	5.1178	3.9300	6.4524	2.5592	7.6774	1.5307	8.9961		10.2297	1.5294	5.2339	5.2339	4.2148	4.2148	6.6292	6.6292	2.7848	2.7848	7.7567	7.7567	2.1577	2.1577	9.1222	9.1222	1.0971	1.0971	11.1445	10.3301	10.3301	2.1819	2.1766	2.1766
C9	5.1120	6.4468	3.9247	7.6705	2.5523	8.9905	1.5294	10.2297		11.5344	5.2282	5.2282	6.6243	6.6243	4.2104	4.2104	7.7479	7.7479	2.7758	2.7758	9.1200	9.1200	2.1595	2.1595	10.2865	10.2865	1.0939	1.0947	1.0947	12.4024	11.6751	11.6751
C10	6.4468	5.1120	7.6705	3.9247	8.9905	2.5523	10.2297	1.5294	11.5344		6.6243	6.6243	5.2282	5.2282	7.7479	7.7479	4.2104	4.2104	9.1200	9.1200	2.7758	2.7758	10.2865	10.2865	2.1595	2.1595	12.4024	11.6751	11.6751	1.0939	1.0947	1.0947
H11	1.0981	2.1585	2.1586	2.7842	2.7858	4.2135	4.2148	5.2339	5.2282	6.6243		1.7557	2.5107	3.0637	3.0636	2.5106	3.1025	2.5580	2.5612	3.1052	4.4055	4.7424	4.7407	4.4039	5.4085	5.1159	6.2069	5.1543	5.4469	7.3934	6.7830	7.0079
H12	1.0981	2.1585	2.1586	2.7842	2.7858	4.2135	4.2148	5.2339	5.2282	6.6243	1.7557		3.0637	2.5107	2.5106	3.0636	2.5580	3.1025	3.1052	2.5612	4.7424	4.4055	4.4039	4.7407	5.1159	5.4085	6.2069	5.4469	5.1543	7.3934	7.0079	6.7830
H13	2.1585	1.0981	2.7842	2.1586	4.2135	2.7858	5.2339	4.2148	6.6243	5.2282	2.5107	3.0637		1.7557	3.1025	2.5580	3.0636	2.5106	4.4055	4.7424	2.5612	3.1052	5.4085	5.1159	4.7407	4.4039	7.3934	6.7830	7.0079	6.2069	5.1543	5.4469
H14	2.1585	1.0981	2.7842	2.1586	4.2135	2.7858	5.2339	4.2148	6.6243	5.2282	3.0637	2.5107	1.7557		2.5580	3.1025	2.5106	3.0636	4.7424	4.4055	3.1052	2.5612	5.1159	5.4085	4.4039	4.7407	7.3934	7.0079	6.7830	6.2069	5.4469	5.1543
H15	2.1583	2.7838	1.0981	4.2128	2.1581	5.2345	2.7848	6.6292	4.2104	7.7479	3.0636	2.5106	3.1025	2.5580		1.7556	4.4034	4.7404	3.0637	2.5109	5.4119	5.1192	2.5579	3.1020	6.7503	6.9747	4.8907	4.7688	4.4316	8.7070	7.9108	7.7123
H16	2.1583	2.7838	1.0981	4.2128	2.1581	5.2345	2.7848	6.6292	4.2104	7.7479	2.5106	3.0636	2.5580	3.1025	1.7556		4.7404	4.4034	2.5109	3.0637	5.1192	5.4119	3.1020	2.5579	6.9747	6.7503	4.8907	4.4316	4.7688	8.7070	7.7123	7.9108
H17	2.7838	2.1583	4.2128	1.0981	5.2345	2.1581	6.6292	2.7848	7.7479	4.2104	3.1025	2.5580	3.0636	2.5106	4.4034	4.7404		1.7556	5.4119	5.1192	3.0637	2.5109	6.7503	6.9747	2.5579	3.1020	8.7070	7.9108	7.7123	4.8907	4.7688	4.4316
H18	2.7838	2.1583	4.2128	1.0981	5.2345	2.1581	6.6292	2.7848	7.7479	4.2104	2.5580	3.1025	2.5106	3.0636	4.7404	4.4034	1.7556		5.1192	5.4119	2.5109	3.0637	6.9747	6.7503	3.1020	2.5579	8.7070	7.7123	7.9108	4.8907	4.4316	4.7688
H19	2.7862	4.2150	2.1588	5.2359	1.0982	6.6312	2.1577	7.7567	2.7758	9.1200	2.5612	3.1052	4.4055	4.7424	3.0637	2.5109	5.4119	5.1192		1.7556	6.7552	6.9796	3.0615	2.5085	7.8751	7.6771	3.7813	2.5931	3.1346	9.9274	9.2475	9.4137
H20	2.7862	4.2150	2.1588	5.2359	1.0982	6.6312	2.1577	7.7567	2.7758	9.1200	3.1052	2.5612	4.7424	4.4055	2.5109	3.0637	5.1192	5.4119	1.7556		6.9796	6.7552	2.5085	3.0615	7.6771	7.8751	3.7813	3.1346	2.5931	9.9274	9.4137	9.2475
H21	4.2150	2.7862	5.2359	2.1588	6.6312	1.0982	7.7567	2.1577	9.1200	2.7758	4.4055	4.7424	2.5612	3.1052	5.4119	5.1192	3.0637	2.5109	6.7552	6.9796		1.7556	7.8751	7.6771	3.0615	2.5085	9.9274	9.2475	9.4137	3.7813	2.5931	3.1346
H22	4.2150	2.7862	5.2359	2.1588	6.6312	1.0982	7.7567	2.1577	9.1200	2.7758	4.7424	4.4055	3.1052	2.5612	5.1192	5.4119	2.5109	3.0637	6.9796	6.7552	1.7556		7.6771	7.8751	2.5085	3.0615	9.9274	9.4137	9.2475	3.7813	3.1346	2.5931
H23	4.2126	5.2325	2.7833	6.6276	2.1565	7.7540	1.0971	9.1222	2.1595	10.2865	4.7407	4.4039	5.4085	5.1159	2.5579	3.1020	6.7503	6.9747	3.0615	2.5085	7.8751	7.6771		1.7544	9.2103	9.3759	2.5027	3.0761	2.5224	11.2332	10.4200	10.2701
H24	4.2126	5.2325	2.7833	6.6276	2.1565	7.7540	1.0971	9.1222	2.1595	10.2865	4.4039	4.7407	5.1159	5.4085	3.1020	2.5579	6.9747	6.7503	2.5085	3.0615	7.6771	7.8751	1.7544		9.3759	9.2103	2.5027	2.5224	3.0761	11.2332	10.2701	10.4200
H25	5.2325	4.2126	6.6276	2.7833	7.7540	2.1565	9.1222	1.0971	10.2865	2.1595	5.4085	5.1159	4.7407	4.4039	6.7503	6.9747	2.5579	3.1020	7.8751	7.6771	3.0615	2.5085	9.2103	9.3759		1.7544	11.2332	10.4200	10.2701	2.5027	3.0761	2.5224
H26	5.2325	4.2126	6.6276	2.7833	7.7540	2.1565	9.1222	1.0971	10.2865	2.1595	5.1159	5.4085	4.4039	4.7407	6.9747	6.7503	3.1020	2.5579	7.6771	7.8751	2.5085	3.0615	9.3759	9.2103	1.7544		11.2332	10.2701	10.4200	2.5027	2.5224	3.0761
H27	6.0413	7.2917	4.7350	8.5903	3.5048	9.8505	2.1819	11.1445	1.0939	12.4024	6.2069	6.2069	7.3934	7.3934	4.8907	4.8907	8.7070	8.7070	3.7813	3.7813	9.9274	9.9274	2.5027	2.5027	11.2332	11.2332		1.7683	1.7683	13.3038	12.5041	12.5041
H28	5.2694	6.6626	4.2444	7.7902	2.8170	9.1581	2.1766	10.3301	1.0947	11.6751	5.1543	5.4469	6.7830	7.0079	4.7688	4.4316	7.9108	7.7123	2.5931	3.1346	9.2475	9.4137	3.0761	2.5224	10.4200	10.2701	1.7683		1.7668	12.5041	11.7834	11.9151
H29	5.2694	6.6626	4.2444	7.7902	2.8170	9.1581	2.1766	10.3301	1.0947	11.6751	5.4469	5.1543	7.0079	6.7830	4.4316	4.7688	7.7123	7.9108	3.1346	2.5931	9.4137	9.2475	2.5224	3.0761	10.2701	10.4200	1.7683	1.7668		12.5041	11.9151	11.7834
H30	7.2917	6.0413	8.5903	4.7350	9.8505	3.5048	11.1445	2.1819	12.4024	1.0939	7.3934	7.3934	6.2069	6.2069	8.7070	8.7070	4.8907	4.8907	9.9274	9.9274	3.7813	3.7813	11.2332	11.2332	2.5027	2.5027	13.3038	12.5041	12.5041		1.7683	1.7683
H31	6.6626	5.2694	7.7902	4.2444	9.1581	2.8170	10.3301	2.1766	11.6751	1.0947	6.7830	7.0079	5.1543	5.4469	7.9108	7.7123	4.7688	4.4316	9.2475	9.4137	2.5931	3.1346	10.4200	10.2701	3.0761	2.5224	12.5041	11.7834	11.9151	1.7683		1.7668
H32	6.6626	5.2694	7.7902	4.2444	9.1581	2.8170	10.3301	2.1766	11.6751	1.0947	7.0079	6.7830	5.4469	5.1543	7.7123	7.9108	4.4316	4.7688	9.4137	9.2475	3.1346	2.5931	10.2701	10.4200	2.5224	3.0761	12.5041	11.9151	11.7834	1.7683	1.7668

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.355		C1	C2	H13	109.268
C1	C2	H14	109.268		C1	C3	C5	113.445
C1	C3	H15	109.251		C1	C3	H16	109.251
C2	C1	C3	113.355		C2	C1	H11	109.268
C2	C1	H12	109.268		C2	C4	C6	113.445
C2	C4	H17	109.251		C2	C4	H18	109.251
C3	C1	H11	109.274		C3	C1	H12	109.274
C3	C5	C7	113.429		C3	C5	H19	109.298
C3	C5	H20	109.298		C4	C2	H13	109.274
C4	C2	H14	109.274		C4	C6	C8	113.429
C4	C6	H21	109.298		C4	C6	H22	109.298
C5	C3	H15	109.249		C5	C3	H16	109.249
C5	C7	C9	113.035		C5	C7	H23	109.187
C5	C7	H24	109.187		C6	C4	H17	109.249
C6	C4	H18	109.249		C6	C8	C10	113.035
C6	C8	H25	109.187		C6	C8	H26	109.187
C7	C5	H19	109.215		C7	C5	H20	109.215
C7	C9	H27	111.474		C7	C9	H28	111.007
C7	C9	H29	111.007		C8	C6	H21	109.215
C8	C6	H22	109.215		C8	C10	H30	111.474
C8	C10	H31	111.007		C8	C10	H32	111.007
C9	C7	H23	109.511		C9	C7	H24	109.511
C10	C8	H25	109.511		C10	C8	H26	109.511
H11	C1	H12	106.151		H13	C2	H14	106.151
H15	C3	H16	106.137		H17	C4	H18	106.137
H19	C5	H20	106.126		H21	C6	H22	106.126
H23	C7	H24	106.178		H25	C8	H26	106.178
H27	C9	H28	107.788		H27	C9	H29	107.788
H28	C9	H29	107.608		H30	C10	H31	107.788
H30	C10	H32	107.788		H31	C10	H32	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.270
2	C	-0.270
3	C	-0.270
4	C	-0.270
5	C	-0.264
6	C	-0.264
7	C	-0.265
8	C	-0.265
9	C	-0.456
10	C	-0.456
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.135
17	H	0.135
18	H	0.135
19	H	0.134
20	H	0.134
21	H	0.134
22	H	0.134
23	H	0.138
24	H	0.138
25	H	0.138
26	H	0.138
27	H	0.148
28	H	0.147
29	H	0.147
30	H	0.148
31	H	0.147
32	H	0.147

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 -68.918 0.271 0.000 y 0.271 -70.352 0.000 z 0.000 0.000 -67.121

Traceless   x y z x -0.182 0.271 0.000 y 0.271 -2.332 0.000 z 0.000 0.000 2.514

Polar 3z2-r2 5.029 x2-y2 1.434 xy 0.271 xz 0.000 yz 0.000

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

	x	y	z
x	15.738	-2.706	0.000
y	-2.706	18.451	0.000
z	0.000	0.000	13.758

<r²> (average value of r²) Ų

<r2>	1262.100
(<r2>)1/2	35.526