All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-394.204227
Energy at 298.15K	-394.227878
HF Energy	-394.204227
Nuclear repulsion energy	518.924538

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 M06-2X/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	3125	3125	0.00
2	Ag	3050	3050	0.00
3	Ag	3047	3047	0.00
4	Ag	3038	3038	0.00
5	Ag	3030	3030	0.00
6	Ag	3029	3029	0.00
7	Ag	1530	1530	0.00
8	Ag	1519	1519	0.00
9	Ag	1508	1508	0.00
10	Ag	1503	1503	0.00
11	Ag	1498	1498	0.00
12	Ag	1428	1428	0.00
13	Ag	1423	1423	0.00
14	Ag	1413	1413	0.00
15	Ag	1359	1359	0.00
16	Ag	1281	1281	0.00
17	Ag	1171	1171	0.00
18	Ag	1102	1102	0.00
19	Ag	1097	1097	0.00
20	Ag	1054	1054	0.00
21	Ag	1046	1046	0.00
22	Ag	909	909	0.00
23	Ag	510	510	0.00
24	Ag	365	365	0.00
25	Ag	226	226	0.00
26	Ag	136	136	0.00
27	Au	3121	3121	124.93
28	Au	3099	3099	146.96
29	Au	3087	3087	1.83
30	Au	3069	3069	0.26
31	Au	3057	3057	0.18
32	Au	1520	1520	19.21
33	Au	1355	1355	0.03
34	Au	1345	1345	0.96
35	Au	1307	1307	0.19
36	Au	1232	1232	0.01
37	Au	1060	1060	0.29
38	Au	936	936	0.64
39	Au	803	803	0.93
40	Au	737	737	1.82
41	Au	731	731	8.16
42	Au	235	235	0.01
43	Au	153	153	0.00
44	Au	127	127	0.00
45	Au	38	38	0.01
46	Au	23	23	0.00
47	Bg	3121	3121	0.00
48	Bg	3094	3094	0.00
49	Bg	3079	3079	0.00
50	Bg	3062	3062	0.00
51	Bg	3056	3056	0.00
52	Bg	1520	1520	0.00
53	Bg	1358	1358	0.00
54	Bg	1340	1340	0.00
55	Bg	1333	1333	0.00
56	Bg	1270	1270	0.00
57	Bg	1210	1210	0.00
58	Bg	1003	1003	0.00
59	Bg	867	867	0.00
60	Bg	761	761	0.00
61	Bg	730	730	0.00
62	Bg	234	234	0.00
63	Bg	162	162	0.00
64	Bg	99	99	0.00
65	Bg	75	75	0.00
66	Bu	3124	3124	69.89
67	Bu	3050	3050	207.68
68	Bu	3047	3047	45.73
69	Bu	3043	3043	22.18
70	Bu	3032	3032	2.49
71	Bu	3029	3029	0.42
72	Bu	1531	1531	26.32
73	Bu	1525	1525	1.74
74	Bu	1513	1513	1.07
75	Bu	1503	1503	0.27
76	Bu	1499	1499	0.01
77	Bu	1427	1427	7.51
78	Bu	1423	1423	2.76
79	Bu	1391	1391	0.54
80	Bu	1321	1321	0.43
81	Bu	1241	1241	0.13
82	Bu	1127	1127	10.22
83	Bu	1101	1101	0.33
84	Bu	1079	1079	0.48
85	Bu	1016	1016	0.01
86	Bu	917	917	5.48
87	Bu	481	481	0.04
88	Bu	406	406	0.13
89	Bu	244	244	0.01
90	Bu	57	57	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66964.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 66964.3 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 M06-2X/6-311G*

A	B	C
0.28345	0.00851	0.00839

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.763	0.000
C2	0.001	-0.763	0.000
C3	-1.405	1.363	0.000
C4	1.405	-1.363	0.000
C5	-1.405	2.889	0.000
C6	1.405	-2.889	0.000
C7	-2.807	3.491	0.000
C8	2.807	-3.491	0.000
C9	-2.791	5.017	0.000
C10	2.791	-5.017	0.000
H11	0.549	1.127	0.877
H12	0.549	1.127	-0.877
H13	-0.549	-1.127	0.877
H14	-0.549	-1.127	-0.877
H15	-1.955	1.000	-0.877
H16	-1.955	1.000	0.877
H17	1.955	-1.000	-0.877
H18	1.955	-1.000	0.877
H19	-0.854	3.252	0.877
H20	-0.854	3.252	-0.877
H21	0.854	-3.252	0.877
H22	0.854	-3.252	-0.877
H23	-3.356	3.128	-0.876
H24	-3.356	3.128	0.876
H25	3.356	-3.128	-0.876
H26	3.356	-3.128	0.876
H27	-3.800	5.433	0.000
H28	-2.272	5.402	0.882
H29	-2.272	5.402	-0.882
H30	3.800	-5.433	0.000
H31	2.272	-5.402	0.882
H32	2.272	-5.402	-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		1.5264	1.5263	2.5485	2.5473	3.9132	3.9137	5.0976	5.0869	6.4189	1.0970	1.0970	2.1542	2.1542	2.1549	2.1549	2.7755	2.7755	2.7736	2.7736	4.1982	4.1982	4.1975	4.1975	5.2136	5.2136	6.0197	5.2397	5.2397	7.2689	6.6298	6.6298
C2	1.5264		2.5485	1.5263	3.9132	2.5473	5.0976	3.9137	6.4189	5.0869	2.1542	2.1542	1.0970	1.0970	2.7755	2.7755	2.1549	2.1549	4.1982	4.1982	2.7736	2.7736	5.2136	5.2136	4.1975	4.1975	7.2689	6.6298	6.6298	6.0197	5.2397	5.2397
C3	1.5263	2.5485		3.9139	1.5263	5.0958	2.5491	6.4264	3.9084	7.6353	2.1545	2.1545	2.7742	2.7742	1.0971	1.0971	4.1997	4.1997	2.1548	2.1548	5.2123	5.2123	2.7738	2.7738	6.6031	6.6031	4.7227	4.2247	4.2247	8.5595	7.7495	7.7495
C4	2.5485	1.5263	3.9139		5.0958	1.5263	6.4264	2.5491	7.6353	3.9084	2.7742	2.7742	2.1545	2.1545	4.1997	4.1997	1.0971	1.0971	5.2123	5.2123	2.1548	2.1548	6.6031	6.6031	2.7738	2.7738	8.5595	7.7495	7.7495	4.7227	4.2247	4.2247
C5	2.5473	3.9132	1.5263	5.0958		6.4245	1.5266	7.6449	2.5396	8.9499	2.7735	2.7735	4.1981	4.1981	2.1542	2.1542	5.2133	5.2133	1.0972	1.0972	6.6020	6.6020	2.1526	2.1526	7.7226	7.7226	3.4942	2.8011	2.8011	9.8151	9.1124	9.1124
C6	3.9132	2.5473	5.0958	1.5263	6.4245		7.6449	1.5266	8.9499	2.5396	4.1981	4.1981	2.7735	2.7735	5.2133	5.2133	2.1542	2.1542	6.6020	6.6020	1.0972	1.0972	7.7226	7.7226	2.1526	2.1526	9.8151	9.1124	9.1124	3.4942	2.8011	2.8011
C7	3.9137	5.0976	2.5491	6.4264	1.5266	7.6449		8.9597	1.5261	10.1844	4.1984	4.1984	5.2144	5.2144	2.7752	2.7752	6.6044	6.6044	2.1543	2.1543	7.7233	7.7233	1.0957	1.0957	9.0870	9.0870	2.1807	2.1719	2.1719	11.1037	10.2793	10.2793
C8	5.0976	3.9137	6.4264	2.5491	7.6449	1.5266	8.9597		10.1844	1.5261	5.2144	5.2144	4.1984	4.1984	6.6044	6.6044	2.7752	2.7752	7.7233	7.7233	2.1543	2.1543	9.0870	9.0870	1.0957	1.0957	11.1037	10.2793	10.2793	2.1807	2.1719	2.1719
C9	5.0869	6.4189	3.9084	7.6353	2.5396	8.9499	1.5261	10.1844		11.4816	5.2017	5.2017	6.5981	6.5981	4.1958	4.1958	7.7130	7.7130	2.7626	2.7626	9.0793	9.0793	2.1576	2.1576	10.2418	10.2418	1.0918	1.0932	1.0932	12.3544	11.6174	11.6174
C10	6.4189	5.0869	7.6353	3.9084	8.9499	2.5396	10.1844	1.5261	11.4816		6.5981	6.5981	5.2017	5.2017	7.7130	7.7130	4.1958	4.1958	9.0793	9.0793	2.7626	2.7626	10.2418	10.2418	2.1576	2.1576	12.3544	11.6174	11.6174	1.0918	1.0932	1.0932
H11	1.0970	2.1542	2.1545	2.7742	2.7735	4.1981	4.1984	5.2144	5.2017	6.5981		1.7535	2.5066	3.0591	3.0599	2.5075	3.0940	2.5491	2.5473	3.0925	4.3895	4.7268	4.7257	4.3886	5.3903	5.0973	6.1829	5.1224	5.4159	7.3729	6.7522	6.9774
H12	1.0970	2.1542	2.1545	2.7742	2.7735	4.1981	4.1984	5.2144	5.2017	6.5981	1.7535		3.0591	2.5066	2.5075	3.0599	2.5491	3.0940	3.0925	2.5473	4.7268	4.3895	4.3886	4.7257	5.0973	5.3903	6.1829	5.4159	5.1224	7.3729	6.9774	6.7522
H13	2.1542	1.0970	2.7742	2.1545	4.1981	2.7735	5.2144	4.1984	6.5981	5.2017	2.5066	3.0591		1.7535	3.0940	2.5491	3.0599	2.5075	4.3895	4.7268	2.5473	3.0925	5.3903	5.0973	4.7257	4.3886	7.3729	6.7522	6.9774	6.1829	5.1224	5.4159
H14	2.1542	1.0970	2.7742	2.1545	4.1981	2.7735	5.2144	4.1984	6.5981	5.2017	3.0591	2.5066	1.7535		2.5491	3.0940	2.5075	3.0599	4.7268	4.3895	3.0925	2.5473	5.0973	5.3903	4.3886	4.7257	7.3729	6.9774	6.7522	6.1829	5.4159	5.1224
H15	2.1549	2.7755	1.0971	4.1997	2.1542	5.2133	2.7752	6.6044	4.1958	7.7130	3.0599	2.5075	3.0940	2.5491		1.7537	4.3918	4.7290	3.0597	2.5073	5.3896	5.0964	2.5482	3.0930	6.7269	6.9515	4.8809	4.7513	4.4138	8.6757	7.8705	7.6715
H16	2.1549	2.7755	1.0971	4.1997	2.1542	5.2133	2.7752	6.6044	4.1958	7.7130	2.5075	3.0599	2.5491	3.0940	1.7537		4.7290	4.3918	2.5073	3.0597	5.0964	5.3896	3.0930	2.5482	6.9515	6.7269	4.8809	4.4138	4.7513	8.6757	7.6715	7.8705
H17	2.7755	2.1549	4.1997	1.0971	5.2133	2.1542	6.6044	2.7752	7.7130	4.1958	3.0940	2.5491	3.0599	2.5075	4.3918	4.7290		1.7537	5.3896	5.0964	3.0597	2.5073	6.7269	6.9515	2.5482	3.0930	8.6757	7.8705	7.6715	4.8809	4.7513	4.4138
H18	2.7755	2.1549	4.1997	1.0971	5.2133	2.1542	6.6044	2.7752	7.7130	4.1958	2.5491	3.0940	2.5075	3.0599	4.7290	4.3918	1.7537		5.0964	5.3896	2.5073	3.0597	6.9515	6.7269	3.0930	2.5482	8.6757	7.6715	7.8705	4.8809	4.4138	4.7513
H19	2.7736	4.1982	2.1548	5.2123	1.0972	6.6020	2.1543	7.7233	2.7626	9.0793	2.5473	3.0925	4.3895	4.7268	3.0597	2.5073	5.3896	5.0964		1.7534	6.7254	6.9502	3.0576	2.5052	7.8430	7.6446	3.7684	2.5751	3.1183	9.8925	9.2018	9.3683
H20	2.7736	4.1982	2.1548	5.2123	1.0972	6.6020	2.1543	7.7233	2.7626	9.0793	3.0925	2.5473	4.7268	4.3895	2.5073	3.0597	5.0964	5.3896	1.7534		6.9502	6.7254	2.5052	3.0576	7.6446	7.8430	3.7684	3.1183	2.5751	9.8925	9.3683	9.2018
H21	4.1982	2.7736	5.2123	2.1548	6.6020	1.0972	7.7233	2.1543	9.0793	2.7626	4.3895	4.7268	2.5473	3.0925	5.3896	5.0964	3.0597	2.5073	6.7254	6.9502		1.7534	7.8430	7.6446	3.0576	2.5052	9.8925	9.2018	9.3683	3.7684	2.5751	3.1183
H22	4.1982	2.7736	5.2123	2.1548	6.6020	1.0972	7.7233	2.1543	9.0793	2.7626	4.7268	4.3895	3.0925	2.5473	5.0964	5.3896	2.5073	3.0597	6.9502	6.7254	1.7534		7.6446	7.8430	2.5052	3.0576	9.8925	9.3683	9.2018	3.7684	3.1183	2.5751
H23	4.1975	5.2136	2.7738	6.6031	2.1526	7.7226	1.0957	9.0870	2.1576	10.2418	4.7257	4.3886	5.3903	5.0973	2.5482	3.0930	6.7269	6.9515	3.0576	2.5052	7.8430	7.6446		1.7523	9.1761	9.3419	2.5050	3.0721	2.5194	11.1924	10.3698	10.2197
H24	4.1975	5.2136	2.7738	6.6031	2.1526	7.7226	1.0957	9.0870	2.1576	10.2418	4.3886	4.7257	5.0973	5.3903	3.0930	2.5482	6.9515	6.7269	2.5052	3.0576	7.6446	7.8430	1.7523		9.3419	9.1761	2.5050	2.5194	3.0721	11.1924	10.2197	10.3698
H25	5.2136	4.1975	6.6031	2.7738	7.7226	2.1526	9.0870	1.0957	10.2418	2.1576	5.3903	5.0973	4.7257	4.3886	6.7269	6.9515	2.5482	3.0930	7.8430	7.6446	3.0576	2.5052	9.1761	9.3419		1.7523	11.1924	10.3698	10.2197	2.5050	3.0721	2.5194
H26	5.2136	4.1975	6.6031	2.7738	7.7226	2.1526	9.0870	1.0957	10.2418	2.1576	5.0973	5.3903	4.3886	4.7257	6.9515	6.7269	3.0930	2.5482	7.6446	7.8430	2.5052	3.0576	9.3419	9.1761	1.7523		11.1924	10.2197	10.3698	2.5050	2.5194	3.0721
H27	6.0197	7.2689	4.7227	8.5595	3.4942	9.8151	2.1807	11.1037	1.0918	12.3544	6.1829	6.1829	7.3729	7.3729	4.8809	4.8809	8.6757	8.6757	3.7684	3.7684	9.8925	9.8925	2.5050	2.5050	11.1924	11.1924		1.7648	1.7648	13.2596	12.4514	12.4514
H28	5.2397	6.6298	4.2247	7.7495	2.8011	9.1124	2.1719	10.2793	1.0932	11.6174	5.1224	5.4159	6.7522	6.9774	4.7513	4.4138	7.8705	7.6715	2.5751	3.1183	9.2018	9.3683	3.0721	2.5194	10.3698	10.2197	1.7648		1.7636	12.4514	11.7208	11.8528
H29	5.2397	6.6298	4.2247	7.7495	2.8011	9.1124	2.1719	10.2793	1.0932	11.6174	5.4159	5.1224	6.9774	6.7522	4.4138	4.7513	7.6715	7.8705	3.1183	2.5751	9.3683	9.2018	2.5194	3.0721	10.2197	10.3698	1.7648	1.7636		12.4514	11.8528	11.7208
H30	7.2689	6.0197	8.5595	4.7227	9.8151	3.4942	11.1037	2.1807	12.3544	1.0918	7.3729	7.3729	6.1829	6.1829	8.6757	8.6757	4.8809	4.8809	9.8925	9.8925	3.7684	3.7684	11.1924	11.1924	2.5050	2.5050	13.2596	12.4514	12.4514		1.7648	1.7648
H31	6.6298	5.2397	7.7495	4.2247	9.1124	2.8011	10.2793	2.1719	11.6174	1.0932	6.7522	6.9774	5.1224	5.4159	7.8705	7.6715	4.7513	4.4138	9.2018	9.3683	2.5751	3.1183	10.3698	10.2197	3.0721	2.5194	12.4514	11.7208	11.8528	1.7648		1.7636
H32	6.6298	5.2397	7.7495	4.2247	9.1124	2.8011	10.2793	2.1719	11.6174	1.0932	6.9774	6.7522	5.4159	5.1224	7.6715	7.8705	4.4138	4.7513	9.3683	9.2018	3.1183	2.5751	10.2197	10.3698	2.5194	3.0721	12.4514	11.8528	11.7208	1.7648	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.198		C1	C2	H13	109.303
C1	C2	H14	109.303		C1	C3	C5	113.123
C1	C3	H15	109.365		C1	C3	H16	109.365
C2	C1	C3	113.198		C2	C1	H11	109.303
C2	C1	H12	109.303		C2	C4	C6	113.123
C2	C4	H17	109.365		C2	C4	H18	109.365
C3	C1	H11	109.341		C3	C1	H12	109.341
C3	C5	C7	113.231		C3	C5	H19	109.349
C3	C5	H20	109.349		C4	C2	H13	109.341
C4	C2	H14	109.341		C4	C6	C8	113.231
C4	C6	H21	109.349		C4	C6	H22	109.349
C5	C3	H15	109.311		C5	C3	H16	109.311
C5	C7	C9	112.595		C5	C7	H23	109.249
C5	C7	H24	109.249		C6	C4	H17	109.311
C6	C4	H18	109.311		C6	C8	C10	112.595
C6	C8	H25	109.249		C6	C8	H26	109.249
C7	C5	H19	109.291		C7	C5	H20	109.291
C7	C9	H27	111.742		C7	C9	H28	110.955
C7	C9	H29	110.955		C8	C6	H21	109.291
C8	C6	H22	109.291		C8	C10	H30	111.742
C8	C10	H31	110.955		C8	C10	H32	110.955
C9	C7	H23	109.674		C9	C7	H24	109.674
C10	C8	H25	109.674		C10	C8	H26	109.674
H11	C1	H12	106.110		H13	C2	H14	106.110
H15	C3	H16	106.125		H17	C4	H18	106.125
H19	C5	H20	106.080		H21	C6	H22	106.080
H23	C7	H24	106.194		H25	C8	H26	106.194
H27	C9	H28	107.739		H27	C9	H29	107.739
H28	C9	H29	107.527		H30	C10	H31	107.739
H30	C10	H32	107.739		H31	C10	H32	107.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.450
2	C	-0.450
3	C	-0.450
4	C	-0.450
5	C	-0.446
6	C	-0.446
7	C	-0.454
8	C	-0.454
9	C	-0.668
10	C	-0.668
11	H	0.226
12	H	0.226
13	H	0.226
14	H	0.226
15	H	0.225
16	H	0.225
17	H	0.225
18	H	0.225
19	H	0.223
20	H	0.223
21	H	0.223
22	H	0.223
23	H	0.224
24	H	0.224
25	H	0.224
26	H	0.224
27	H	0.227
28	H	0.223
29	H	0.223
30	H	0.227
31	H	0.223
32	H	0.223

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 -69.894 0.013 0.000 y 0.013 -71.590 0.000 z 0.000 0.000 -67.786

Traceless   x y z x -0.206 0.013 0.000 y 0.013 -2.749 0.000 z 0.000 0.000 2.956

Polar 3z2-r2 5.911 x2-y2 1.695 xy 0.013 xz 0.000 yz 0.000

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

	x	y	z
x	16.879	-2.801	0.000
y	-2.801	19.961	0.000
z	0.000	0.000	14.358

<r²> (average value of r²) Ų

<r2>	1252.341
(<r2>)1/2	35.388