CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-394.027891
Energy at 298.15K	-394.051755
HF Energy	-394.027891
Nuclear repulsion energy	517.476155

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3149	0.00
2	A_g	3064	3064	0.00
3	A_g	3058	3058	0.00
4	A_g	3047	3047	0.00
5	A_g	3039	3039	0.00
6	A_g	3038	3038	0.00
7	A_g	1558	1558	0.00
8	A_g	1548	1548	0.00
9	A_g	1540	1540	0.00
10	A_g	1536	1536	0.00
11	A_g	1532	1532	0.00
12	A_g	1461	1461	0.00
13	A_g	1429	1429	0.00
14	A_g	1424	1424	0.00
15	A_g	1389	1389	0.00
16	A_g	1319	1319	0.00
17	A_g	1187	1187	0.00
18	A_g	1122	1122	0.00
19	A_g	1117	1117	0.00
20	A_g	1066	1066	0.00
21	A_g	1057	1057	0.00
22	A_g	922	922	0.00
23	A_g	518	518	0.00
24	A_g	370	370	0.00
25	A_g	229	229	0.00
26	A_g	139	139	0.00
27	A_u	3144	3144	115.77
28	A_u	3116	3116	173.94
29	A_u	3102	3102	2.28
30	A_u	3083	3083	0.22
31	A_u	3070	3070	0.11
32	A_u	1546	1546	18.68
33	A_u	1360	1360	0.10
34	A_u	1351	1351	0.76
35	A_u	1322	1322	0.12
36	A_u	1260	1260	0.07
37	A_u	1077	1077	0.33
38	A_u	960	960	1.00
39	A_u	830	830	1.37
40	A_u	763	763	2.05
41	A_u	752	752	8.83
42	A_u	238	238	0.00
43	A_u	153	153	0.00
44	A_u	129	129	0.00
45	A_u	52	52	0.00
46	A_u	28	28	0.00
47	B_g	3144	3144	0.00
48	B_g	3110	3110	0.00
49	B_g	3093	3093	0.00
50	B_g	3075	3075	0.00
51	B_g	3068	3068	0.00
52	B_g	1546	1546	0.00
53	B_g	1361	1361	0.00
54	B_g	1347	1347	0.00
55	B_g	1341	1341	0.00
56	B_g	1291	1291	0.00
57	B_g	1243	1243	0.00
58	B_g	1025	1025	0.00
59	B_g	893	893	0.00
60	B_g	788	788	0.00
61	B_g	754	754	0.00
62	B_g	237	237	0.00
63	B_g	163	163	0.00
64	B_g	104	104	0.00
65	B_g	77	77	0.00
66	B_u	3149	3149	70.96
67	B_u	3064	3064	78.39
68	B_u	3059	3059	144.58
69	B_u	3053	3053	54.31
70	B_u	3043	3043	3.84
71	B_u	3037	3037	0.43
72	B_u	1560	1560	19.75
73	B_u	1553	1553	2.49
74	B_u	1543	1543	2.83
75	B_u	1536	1536	0.22
76	B_u	1532	1532	0.04
77	B_u	1461	1461	11.14
78	B_u	1429	1429	1.38
79	B_u	1414	1414	1.36
80	B_u	1356	1356	0.19
81	B_u	1279	1279	2.36
82	B_u	1150	1150	17.16
83	B_u	1121	1121	0.83
84	B_u	1095	1095	0.27
85	B_u	1023	1023	0.04
86	B_u	933	933	5.97
87	B_u	488	488	0.07
88	B_u	412	412	0.13
89	B_u	248	248	0.04
90	B_u	59	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67725.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67725.1 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/6-31G

A	B	C
0.28175	0.00846	0.00834

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.766	0.000
C2	0.000	-0.766	0.000
C3	-1.409	1.366	0.000
C4	1.409	-1.366	0.000
C5	-1.409	2.898	0.000
C6	1.409	-2.898	0.000
C7	-2.818	3.499	0.000
C8	2.818	-3.499	0.000
C9	-2.802	5.030	0.000
C10	2.802	-5.030	0.000
H11	0.550	1.129	0.880
H12	0.550	1.129	-0.880
H13	-0.550	-1.129	0.880
H14	-0.550	-1.129	-0.880
H15	-1.959	1.003	-0.880
H16	-1.959	1.003	0.880
H17	1.959	-1.003	-0.880
H18	1.959	-1.003	0.880
H19	-0.860	3.261	0.880
H20	-0.860	3.261	-0.880
H21	0.860	-3.261	0.880
H22	0.860	-3.261	-0.880
H23	-3.365	3.134	-0.879
H24	-3.365	3.134	0.879
H25	3.365	-3.134	-0.879
H26	3.365	-3.134	0.879
H27	-3.814	5.444	0.000
H28	-2.281	5.411	0.884
H29	-2.281	5.411	-0.884
H30	3.814	-5.444	0.000
H31	2.281	-5.411	0.884
H32	2.281	-5.411	-0.884

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		1.5318	1.5316	2.5556	2.5554	3.9253	3.9259	5.1121	5.1021	6.4376	1.0994	1.0994	2.1602	2.1602	2.1606	2.1606	2.7824	2.7824	2.7821	2.7821	4.2109	4.2109	4.2075	4.2075	5.2254	5.2254	6.0358	5.2499	5.2499	7.2878	6.6439	6.6439
C2	1.5318		2.5556	1.5316	3.9253	2.5554	5.1121	3.9259	6.4376	5.1021	2.1602	2.1602	1.0994	1.0994	2.7824	2.7824	2.1606	2.1606	4.2109	4.2109	2.7821	2.7821	5.2254	5.2254	4.2075	4.2075	7.2878	6.6439	6.6439	6.0358	5.2499	5.2499
C3	1.5316	2.5556		3.9253	1.5317	5.1110	2.5565	6.4453	3.9197	7.6577	2.1606	2.1606	2.7817	2.7817	1.0994	1.0994	4.2109	4.2109	2.1607	2.1607	5.2281	5.2281	2.7790	2.7790	6.6193	6.6193	4.7344	4.2315	4.2315	8.5825	7.7671	7.7671
C4	2.5556	1.5316	3.9253		5.1110	1.5317	6.4453	2.5565	7.6577	3.9197	2.7817	2.7817	2.1606	2.1606	4.2109	4.2109	1.0994	1.0994	5.2281	5.2281	2.1607	2.1607	6.6193	6.6193	2.7790	2.7790	8.5825	7.7671	7.7671	4.7344	4.2315	4.2315
C5	2.5554	3.9253	1.5317	5.1110		6.4443	1.5321	7.6675	2.5468	8.9766	2.7821	2.7821	4.2103	4.2103	2.1602	2.1602	5.2282	5.2282	1.0995	1.0995	6.6222	6.6222	2.1574	2.1574	7.7424	7.7424	3.5025	2.8035	2.8035	9.8421	9.1342	9.1342
C6	3.9253	2.5554	5.1110	1.5317	6.4443		7.6675	1.5321	8.9766	2.5468	4.2103	4.2103	2.7821	2.7821	5.2282	5.2282	2.1602	2.1602	6.6222	6.6222	1.0995	1.0995	7.7424	7.7424	2.1574	2.1574	9.8421	9.1342	9.1342	3.5025	2.8035	2.8035
C7	3.9259	5.1121	2.5565	6.4453	1.5321	7.6675		8.9859	1.5309	10.2142	4.2114	4.2114	5.2287	5.2287	2.7828	2.7828	6.6232	6.6232	2.1605	2.1605	7.7462	7.7462	1.0979	1.0979	9.1105	9.1105	2.1851	2.1744	2.1744	11.1341	10.3041	10.3041
C8	5.1121	3.9259	6.4453	2.5565	7.6675	1.5321	8.9859		10.2142	1.5309	5.2287	5.2287	4.2114	4.2114	6.6232	6.6232	2.7828	2.7828	7.7462	7.7462	2.1605	2.1605	9.1105	9.1105	1.0979	1.0979	11.1341	10.3041	10.3041	2.1851	2.1744	2.1744
C9	5.1021	6.4376	3.9197	7.6577	2.5468	8.9766	1.5309	10.2142		11.5153	5.2178	5.2178	6.6165	6.6165	4.2073	4.2073	7.7354	7.7354	2.7704	2.7704	9.1063	9.1063	2.1647	2.1647	10.2688	10.2688	1.0936	1.0951	1.0951	12.3885	11.6461	11.6461
C10	6.4376	5.1021	7.6577	3.9197	8.9766	2.5468	10.2142	1.5309	11.5153		6.6165	6.6165	5.2178	5.2178	7.7354	7.7354	4.2073	4.2073	9.1063	9.1063	2.7704	2.7704	10.2688	10.2688	2.1647	2.1647	12.3885	11.6461	11.6461	1.0936	1.0951	1.0951
H11	1.0994	2.1602	2.1606	2.7817	2.7821	4.2103	4.2114	5.2287	5.2178	6.6165		1.7605	2.5110	3.0666	3.0672	2.5116	3.1033	2.5556	2.5560	3.1035	4.4010	4.7400	4.7370	4.3982	5.4030	5.1085	6.1997	5.1331	5.4279	7.3916	6.7653	6.9916
H12	1.0994	2.1602	2.1606	2.7817	2.7821	4.2103	4.2114	5.2287	5.2178	6.6165	1.7605		3.0666	2.5110	2.5116	3.0672	2.5556	3.1033	3.1035	2.5560	4.7400	4.4010	4.3982	4.7370	5.1085	5.4030	6.1997	5.4279	5.1331	7.3916	6.9916	6.7653
H13	2.1602	1.0994	2.7817	2.1606	4.2103	2.7821	5.2287	4.2114	6.6165	5.2178	2.5110	3.0666		1.7605	3.1033	2.5556	3.0672	2.5116	4.4010	4.7400	2.5560	3.1035	5.4030	5.1085	4.7370	4.3982	7.3916	6.7653	6.9916	6.1997	5.1331	5.4279
H14	2.1602	1.0994	2.7817	2.1606	4.2103	2.7821	5.2287	4.2114	6.6165	5.2178	3.0666	2.5110	1.7605		2.5556	3.1033	2.5116	3.0672	4.7400	4.4010	3.1035	2.5560	5.1085	5.4030	4.3982	4.7370	7.3916	6.9916	6.7653	6.1997	5.4279	5.1331
H15	2.1606	2.7824	1.0994	4.2109	2.1602	5.2282	2.7828	6.6232	4.2073	7.7354	3.0672	2.5116	3.1033	2.5556		1.7606	4.4016	4.7406	3.0671	2.5116	5.4062	5.1116	2.5528	3.1004	6.7422	6.9680	4.8928	4.7592	4.4200	8.6987	7.8886	7.6887
H16	2.1606	2.7824	1.0994	4.2109	2.1602	5.2282	2.7828	6.6232	4.2073	7.7354	2.5116	3.0672	2.5556	3.1033	1.7606		4.7406	4.4016	2.5116	3.0671	5.1116	5.4062	3.1004	2.5528	6.9680	6.7422	4.8928	4.4200	4.7592	8.6987	7.6887	7.8886
H17	2.7824	2.1606	4.2109	1.0994	5.2282	2.1602	6.6232	2.7828	7.7354	4.2073	3.1033	2.5556	3.0672	2.5116	4.4016	4.7406		1.7606	5.4062	5.1116	3.0671	2.5116	6.7422	6.9680	2.5528	3.1004	8.6987	7.8886	7.6887	4.8928	4.7592	4.4200
H18	2.7824	2.1606	4.2109	1.0994	5.2282	2.1602	6.6232	2.7828	7.7354	4.2073	2.5556	3.1033	2.5116	3.0672	4.7406	4.4016	1.7606		5.1116	5.4062	2.5116	3.0671	6.9680	6.7422	3.1004	2.5528	8.6987	7.6887	7.8886	4.8928	4.4200	4.7592
H19	2.7821	4.2109	2.1607	5.2281	1.0995	6.6222	2.1605	7.7462	2.7704	9.1063	2.5560	3.1035	4.4010	4.7400	3.0671	2.5116	5.4062	5.1116		1.7603	6.7452	6.9712	3.0642	2.5087	7.8637	7.6644	3.7773	2.5771	3.1233	9.9197	9.2235	9.3908
H20	2.7821	4.2109	2.1607	5.2281	1.0995	6.6222	2.1605	7.7462	2.7704	9.1063	3.1035	2.5560	4.7400	4.4010	2.5116	3.0671	5.1116	5.4062	1.7603		6.9712	6.7452	2.5087	3.0642	7.6644	7.8637	3.7773	3.1233	2.5771	9.9197	9.3908	9.2235
H21	4.2109	2.7821	5.2281	2.1607	6.6222	1.0995	7.7462	2.1605	9.1063	2.7704	4.4010	4.7400	2.5560	3.1035	5.4062	5.1116	3.0671	2.5116	6.7452	6.9712		1.7603	7.8637	7.6644	3.0642	2.5087	9.9197	9.2235	9.3908	3.7773	2.5771	3.1233
H22	4.2109	2.7821	5.2281	2.1607	6.6222	1.0995	7.7462	2.1605	9.1063	2.7704	4.7400	4.4010	3.1035	2.5560	5.1116	5.4062	2.5116	3.0671	6.9712	6.7452	1.7603		7.6644	7.8637	2.5087	3.0642	9.9197	9.3908	9.2235	3.7773	3.1233	2.5771
H23	4.2075	5.2254	2.7790	6.6193	2.1574	7.7424	1.0979	9.1105	2.1647	10.2688	4.7370	4.3982	5.4030	5.1085	2.5528	3.1004	6.7422	6.9680	3.0642	2.5087	7.8637	7.6644		1.7584	9.1965	9.3631	2.5125	3.0780	2.5227	11.2201	10.3923	10.2416
H24	4.2075	5.2254	2.7790	6.6193	2.1574	7.7424	1.0979	9.1105	2.1647	10.2688	4.3982	4.7370	5.1085	5.4030	3.1004	2.5528	6.9680	6.7422	2.5087	3.0642	7.6644	7.8637	1.7584		9.3631	9.1965	2.5125	2.5227	3.0780	11.2201	10.2416	10.3923
H25	5.2254	4.2075	6.6193	2.7790	7.7424	2.1574	9.1105	1.0979	10.2688	2.1647	5.4030	5.1085	4.7370	4.3982	6.7422	6.9680	2.5528	3.1004	7.8637	7.6644	3.0642	2.5087	9.1965	9.3631		1.7584	11.2201	10.3923	10.2416	2.5125	3.0780	2.5227
H26	5.2254	4.2075	6.6193	2.7790	7.7424	2.1574	9.1105	1.0979	10.2688	2.1647	5.1085	5.4030	4.3982	4.7370	6.9680	6.7422	3.1004	2.5528	7.6644	7.8637	2.5087	3.0642	9.3631	9.1965	1.7584		11.2201	10.2416	10.3923	2.5125	2.5227	3.0780
H27	6.0358	7.2878	4.7344	8.5825	3.5025	9.8421	2.1851	11.1341	1.0936	12.3885	6.1997	6.1997	7.3916	7.3916	4.8928	4.8928	8.6987	8.6987	3.7773	3.7773	9.9197	9.9197	2.5125	2.5125	11.2201	11.2201		1.7704	1.7704	13.2944	12.4806	12.4806
H28	5.2499	6.6439	4.2315	7.7671	2.8035	9.1342	2.1744	10.3041	1.0951	11.6461	5.1331	5.4279	6.7653	6.9916	4.7592	4.4200	7.8886	7.6887	2.5771	3.1233	9.2235	9.3908	3.0780	2.5227	10.3923	10.2416	1.7704		1.7686	12.4806	11.7444	11.8768
H29	5.2499	6.6439	4.2315	7.7671	2.8035	9.1342	2.1744	10.3041	1.0951	11.6461	5.4279	5.1331	6.9916	6.7653	4.4200	4.7592	7.6887	7.8886	3.1233	2.5771	9.3908	9.2235	2.5227	3.0780	10.2416	10.3923	1.7704	1.7686		12.4806	11.8768	11.7444
H30	7.2878	6.0358	8.5825	4.7344	9.8421	3.5025	11.1341	2.1851	12.3885	1.0936	7.3916	7.3916	6.1997	6.1997	8.6987	8.6987	4.8928	4.8928	9.9197	9.9197	3.7773	3.7773	11.2201	11.2201	2.5125	2.5125	13.2944	12.4806	12.4806		1.7704	1.7704
H31	6.6439	5.2499	7.7671	4.2315	9.1342	2.8035	10.3041	2.1744	11.6461	1.0951	6.7653	6.9916	5.1331	5.4279	7.8886	7.6887	4.7592	4.4200	9.2235	9.3908	2.5771	3.1233	10.3923	10.2416	3.0780	2.5227	12.4806	11.7444	11.8768	1.7704		1.7686
H32	6.6439	5.2499	7.7671	4.2315	9.1342	2.8035	10.3041	2.1744	11.6461	1.0951	6.9916	6.7653	5.4279	5.1331	7.6887	7.8886	4.4200	4.7592	9.3908	9.2235	3.1233	2.5771	10.2416	10.3923	2.5227	3.0780	12.4806	11.8768	11.7444	1.7704	1.7686

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.074	C1	C2	H13	109.271
C1	C2	H14	109.271	C1	C3	C5	113.064
C1	C3	H15	109.308	C1	C3	H16	109.308
C2	C1	C3	113.074	C2	C1	H11	109.271
C2	C1	H12	109.271	C2	C4	C6	113.064
C2	C4	H17	109.308	C2	C4	H18	109.308
C3	C1	H11	109.308	C3	C1	H12	109.308
C3	C5	C7	113.112	C3	C5	H19	109.311
C3	C5	H20	109.311	C4	C2	H13	109.308
C4	C2	H14	109.308	C4	C6	C8	113.112
C4	C6	H21	109.311	C4	C6	H22	109.311
C5	C3	H15	109.277	C5	C3	H16	109.277
C5	C7	C9	112.497	C5	C7	H23	109.110
C5	C7	H24	109.110	C6	C4	H17	109.277
C6	C4	H18	109.277	C6	C8	C10	112.497
C6	C8	H25	109.110	C6	C8	H26	109.110
C7	C5	H19	109.263	C7	C5	H20	109.263
C7	C9	H27	111.643	C7	C9	H28	110.692
C7	C9	H29	110.692	C8	C6	H21	109.263
C8	C6	H22	109.263	C8	C10	H30	111.643
C8	C10	H31	110.692	C8	C10	H32	110.692
C9	C7	H23	109.765	C9	C7	H24	109.765
C10	C8	H25	109.765	C10	C8	H26	109.765
H11	C1	H12	106.388	H13	C2	H14	106.388
H15	C3	H16	106.388	H17	C4	H18	106.388
H19	C5	H20	106.356	H21	C6	H22	106.356
H23	C7	H24	106.405	H25	C8	H26	106.405
H27	C9	H28	107.979	H27	C9	H29	107.979
H28	C9	H29	107.709	H30	C10	H31	107.979
H30	C10	H32	107.979	H31	C10	H32	107.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.273
2	C	-0.273
3	C	-0.273
4	C	-0.273
5	C	-0.267
6	C	-0.267
7	C	-0.281
8	C	-0.281
9	C	-0.441
10	C	-0.441
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.136
16	H	0.136
17	H	0.136
18	H	0.136
19	H	0.136
20	H	0.136
21	H	0.136
22	H	0.136
23	H	0.141
24	H	0.141
25	H	0.141
26	H	0.141
27	H	0.147
28	H	0.145
29	H	0.145
30	H	0.147
31	H	0.145
32	H	0.145

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	-68.799	-0.165	0.000
y	-0.165	-69.558	0.000
z	0.000	0.000	-67.556

Traceless
	x	y	z
x	-0.242	-0.165	0.000
y	-0.165	-1.381	0.000
z	0.000	0.000	1.623

Polar
3z²-r²	3.245
x²-y²	0.759
xy	-0.165
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.620	-2.462	0.000
y	-2.462	18.087	0.000
z	0.000	0.000	13.927

<r²> (average value of r²) Å²

<r²>	1258.337
(<r²>)^1/2	35.473

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: M06-2X/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C10H22 (Decane)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)