CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-393.052005
Energy at 298.15K	-393.075950
HF Energy	-391.539882
Nuclear repulsion energy	519.769442

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3012	0.00
2	A_g	3126	2921	0.00
3	A_g	3119	2915	0.00
4	A_g	3107	2903	0.00
5	A_g	3101	2898	0.00
6	A_g	3100	2897	0.00
7	A_g	1571	1468	0.00
8	A_g	1560	1458	0.00
9	A_g	1549	1447	0.00
10	A_g	1544	1442	0.00
11	A_g	1540	1439	0.00
12	A_g	1467	1371	0.00
13	A_g	1456	1360	0.00
14	A_g	1446	1351	0.00
15	A_g	1388	1297	0.00
16	A_g	1305	1219	0.00
17	A_g	1193	1115	0.00
18	A_g	1118	1045	0.00
19	A_g	1116	1042	0.00
20	A_g	1074	1004	0.00
21	A_g	1060	991	0.00
22	A_g	927	867	0.00
23	A_g	513	480	0.00
24	A_g	367	343	0.00
25	A_g	229	214	0.00
26	A_g	135	126	0.00
27	A_u	3221	3010	86.94
28	A_u	3183	2974	182.66
29	A_u	3173	2965	0.13
30	A_u	3156	2949	0.50
31	A_u	3145	2938	0.17
32	A_u	1563	1460	11.01
33	A_u	1378	1288	0.21
34	A_u	1370	1280	0.70
35	A_u	1336	1248	0.17
36	A_u	1269	1186	0.00
37	A_u	1074	1004	0.09
38	A_u	956	894	0.39
39	A_u	827	773	0.58
40	A_u	756	706	1.23
41	A_u	743	695	4.95
42	A_u	263	245	0.00
43	A_u	157	147	0.00
44	A_u	136	127	0.00
45	A_u	53	49	0.00
46	A_u	33	31	0.00
47	B_g	3221	3010	0.00
48	B_g	3179	2971	0.00
49	B_g	3165	2957	0.00
50	B_g	3149	2942	0.00
51	B_g	3143	2937	0.00
52	B_g	1563	1460	0.00
53	B_g	1379	1289	0.00
54	B_g	1363	1274	0.00
55	B_g	1360	1270	0.00
56	B_g	1302	1216	0.00
57	B_g	1249	1167	0.00
58	B_g	1022	955	0.00
59	B_g	888	830	0.00
60	B_g	781	730	0.00
61	B_g	746	697	0.00
62	B_g	262	245	0.00
63	B_g	171	160	0.00
64	B_g	107	100	0.00
65	B_g	83	77	0.00
66	B_u	3223	3012	65.02
67	B_u	3126	2921	66.11
68	B_u	3120	2915	125.56
69	B_u	3112	2908	65.53
70	B_u	3103	2899	3.98
71	B_u	3100	2896	0.27
72	B_u	1571	1468	7.37
73	B_u	1566	1463	0.58
74	B_u	1554	1452	0.49
75	B_u	1544	1443	0.31
76	B_u	1540	1439	0.01
77	B_u	1467	1371	3.19
78	B_u	1456	1360	0.77
79	B_u	1423	1329	1.39
80	B_u	1347	1259	1.75
81	B_u	1262	1179	2.92
82	B_u	1150	1074	4.41
83	B_u	1119	1046	0.31
84	B_u	1096	1024	0.33
85	B_u	1032	964	0.01
86	B_u	936	875	3.17
87	B_u	484	452	0.02
88	B_u	410	384	0.13
89	B_u	245	229	0.01
90	B_u	52	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 68647.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 64144.0 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 MP2=FULL/6-31G**

A	B	C
0.28582	0.00852	0.00840

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.762	0.000
C2	0.000	-0.762	0.000
C3	-1.400	1.365	0.000
C4	1.400	-1.365	0.000
C5	-1.400	2.889	0.000
C6	1.400	-2.889	0.000
C7	-2.799	3.493	0.000
C8	2.799	-3.493	0.000
C9	-2.785	5.016	0.000
C10	2.785	-5.016	0.000
H11	0.548	1.123	0.875
H12	0.548	1.123	-0.875
H13	-0.548	-1.123	0.875
H14	-0.548	-1.123	-0.875
H15	-1.947	1.004	-0.875
H16	-1.947	1.004	0.875
H17	1.947	-1.004	-0.875
H18	1.947	-1.004	0.875
H19	-0.852	3.250	0.875
H20	-0.852	3.250	-0.875
H21	0.852	-3.250	0.875
H22	0.852	-3.250	-0.875
H23	-3.344	3.131	-0.874
H24	-3.344	3.131	0.874
H25	3.344	-3.131	-0.874
H26	3.344	-3.131	0.874
H27	-3.794	5.425	0.000
H28	-2.269	5.398	0.880
H29	-2.269	5.398	-0.880
H30	3.794	-5.425	0.000
H31	2.269	-5.398	0.880
H32	2.269	-5.398	-0.880

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		1.5242	1.5242	2.5464	2.5461	3.9102	3.9106	5.0934	5.0847	6.4145	1.0934	1.0934	2.1488	2.1488	2.1487	2.1487	2.7711	2.7711	2.7711	2.7711	4.1934	4.1934	4.1907	4.1907	5.2066	5.2066	6.0112	5.2361	5.2361	7.2576	6.6237	6.6237
C2	1.5242		2.5464	1.5242	3.9102	2.5461	5.0934	3.9106	6.4145	5.0847	2.1488	2.1488	1.0934	1.0934	2.7711	2.7711	2.1487	2.1487	4.1934	4.1934	2.7711	2.7711	5.2066	5.2066	4.1907	4.1907	7.2576	6.6237	6.6237	6.0112	5.2361	5.2361
C3	1.5242	2.5464		3.9104	1.5239	5.0926	2.5470	6.4213	3.9052	7.6311	2.1488	2.1488	2.7713	2.7713	1.0934	1.0934	4.1934	4.1934	2.1488	2.1488	5.2087	5.2087	2.7686	2.7686	6.5947	6.5947	4.7132	4.2188	4.2188	8.5485	7.7445	7.7445
C4	2.5464	1.5242	3.9104		5.0926	1.5239	6.4213	2.5470	7.6311	3.9052	2.7713	2.7713	2.1488	2.1488	4.1934	4.1934	1.0934	1.0934	5.2087	5.2087	2.1488	2.1488	6.5947	6.5947	2.7686	2.7686	8.5485	7.7445	7.7445	4.7132	4.2188	4.2188
C5	2.5461	3.9102	1.5239	5.0926		6.4204	1.5239	7.6395	2.5386	8.9446	2.7710	2.7710	4.1933	4.1933	2.1487	2.1487	5.2085	5.2085	1.0935	1.0935	6.5967	6.5967	2.1456	2.1456	7.7147	7.7147	3.4874	2.7976	2.7976	9.8027	9.1057	9.1057
C6	3.9102	2.5461	5.0926	1.5239	6.4204		7.6395	1.5239	8.9446	2.5386	4.1933	4.1933	2.7710	2.7710	5.2085	5.2085	2.1487	2.1487	6.5967	6.5967	1.0935	1.0935	7.7147	7.7147	2.1456	2.1456	9.8027	9.1057	9.1057	3.4874	2.7976	2.7976
C7	3.9106	5.0934	2.5470	6.4213	1.5239	7.6395		8.9525	1.5229	10.1781	4.1934	4.1934	5.2097	5.2097	2.7723	2.7723	6.5972	6.5972	2.1481	2.1481	7.7176	7.7176	1.0921	1.0921	9.0769	9.0769	2.1727	2.1641	2.1641	11.0905	10.2723	10.2723
C8	5.0934	3.9106	6.4213	2.5470	7.6395	1.5239	8.9525		10.1781	1.5229	5.2097	5.2097	4.1934	4.1934	6.5972	6.5972	2.7723	2.7723	7.7176	7.7176	2.1481	2.1481	9.0769	9.0769	1.0921	1.0921	11.0905	10.2723	10.2723	2.1727	2.1641	2.1641
C9	5.0847	6.4145	3.9052	7.6311	2.5386	8.9446	1.5229	10.1781		11.4751	5.1993	5.1993	6.5922	6.5922	4.1908	4.1908	7.7078	7.7078	2.7610	2.7610	9.0729	9.0729	2.1516	2.1516	10.2333	10.2333	1.0884	1.0891	1.0891	12.3410	11.6096	11.6096
C10	6.4145	5.0847	7.6311	3.9052	8.9446	2.5386	10.1781	1.5229	11.4751		6.5922	6.5922	5.1993	5.1993	7.7078	7.7078	4.1908	4.1908	9.0729	9.0729	2.7610	2.7610	10.2333	10.2333	2.1516	2.1516	12.3410	11.6096	11.6096	1.0884	1.0891	1.0891
H11	1.0934	2.1488	2.1488	2.7713	2.7710	4.1933	4.1934	5.2097	5.1993	6.5922		1.7502	2.4979	3.0500	3.0500	2.4979	3.0898	2.5463	2.5462	3.0896	4.3827	4.7191	4.7162	4.3798	5.3831	5.0910	6.1744	5.1201	5.4125	7.3602	6.7443	6.9689
H12	1.0934	2.1488	2.1488	2.7713	2.7710	4.1933	4.1934	5.2097	5.1993	6.5922	1.7502		3.0500	2.4979	2.4979	3.0500	2.5463	3.0898	3.0896	2.5462	4.7191	4.3827	4.3798	4.7162	5.0910	5.3831	6.1744	5.4125	5.1201	7.3602	6.9689	6.7443
H13	2.1488	1.0934	2.7713	2.1488	4.1933	2.7710	5.2097	4.1934	6.5922	5.1993	2.4979	3.0500		1.7502	3.0898	2.5463	3.0500	2.4979	4.3827	4.7191	2.5462	3.0896	5.3831	5.0910	4.7162	4.3798	7.3602	6.7443	6.9689	6.1744	5.1201	5.4125
H14	2.1488	1.0934	2.7713	2.1488	4.1933	2.7710	5.2097	4.1934	6.5922	5.1993	3.0500	2.4979	1.7502		2.5463	3.0898	2.4979	3.0500	4.7191	4.3827	3.0896	2.5462	5.0910	5.3831	4.3798	4.7162	7.3602	6.9689	6.7443	6.1744	5.4125	5.1201
H15	2.1487	2.7711	1.0934	4.1934	2.1487	5.2085	2.7723	6.5972	4.1908	7.7078	3.0500	2.4979	3.0898	2.5463		1.7502	4.3825	4.7190	3.0501	2.4981	5.3848	5.0925	2.5448	3.0879	6.7163	6.9403	4.8699	4.7424	4.4058	8.6639	7.8647	7.6664
H16	2.1487	2.7711	1.0934	4.1934	2.1487	5.2085	2.7723	6.5972	4.1908	7.7078	2.4979	3.0500	2.5463	3.0898	1.7502		4.7190	4.3825	2.4981	3.0501	5.0925	5.3848	3.0879	2.5448	6.9403	6.7163	4.8699	4.4058	4.7424	8.6639	7.6664	7.8647
H17	2.7711	2.1487	4.1934	1.0934	5.2085	2.1487	6.5972	2.7723	7.7078	4.1908	3.0898	2.5463	3.0500	2.4979	4.3825	4.7190		1.7502	5.3848	5.0925	3.0501	2.4981	6.7163	6.9403	2.5448	3.0879	8.6639	7.8647	7.6664	4.8699	4.7424	4.4058
H18	2.7711	2.1487	4.1934	1.0934	5.2085	2.1487	6.5972	2.7723	7.7078	4.1908	2.5463	3.0898	2.4979	3.0500	4.7190	4.3825	1.7502		5.0925	5.3848	2.4981	3.0501	6.9403	6.7163	3.0879	2.5448	8.6639	7.6664	7.8647	4.8699	4.4058	4.7424
H19	2.7711	4.1934	2.1488	5.2087	1.0935	6.5967	2.1481	7.7176	2.7610	9.0729	2.5462	3.0896	4.3827	4.7191	3.0501	2.4981	5.3848	5.0925		1.7498	6.7188	6.9429	3.0470	2.4951	7.8349	7.6372	3.7619	2.5740	3.1151	9.8790	9.1939	9.3598
H20	2.7711	4.1934	2.1488	5.2087	1.0935	6.5967	2.1481	7.7176	2.7610	9.0729	3.0896	2.5462	4.7191	4.3827	2.4981	3.0501	5.0925	5.3848	1.7498		6.9429	6.7188	2.4951	3.0470	7.6372	7.8349	3.7619	3.1151	2.5740	9.8790	9.3598	9.1939
H21	4.1934	2.7711	5.2087	2.1488	6.5967	1.0935	7.7176	2.1481	9.0729	2.7610	4.3827	4.7191	2.5462	3.0896	5.3848	5.0925	3.0501	2.4981	6.7188	6.9429		1.7498	7.8349	7.6372	3.0470	2.4951	9.8790	9.1939	9.3598	3.7619	2.5740	3.1151
H22	4.1934	2.7711	5.2087	2.1488	6.5967	1.0935	7.7176	2.1481	9.0729	2.7610	4.7191	4.3827	3.0896	2.5462	5.0925	5.3848	2.4981	3.0501	6.9429	6.7188	1.7498		7.6372	7.8349	2.4951	3.0470	9.8790	9.3598	9.1939	3.7619	3.1151	2.5740
H23	4.1907	5.2066	2.7686	6.5947	2.1456	7.7147	1.0921	9.0769	2.1516	10.2333	4.7162	4.3798	5.3831	5.0910	2.5448	3.0879	6.7163	6.9403	3.0470	2.4951	7.8349	7.6372		1.7481	9.1631	9.3284	2.4952	3.0612	2.5091	11.1772	10.3607	10.2112
H24	4.1907	5.2066	2.7686	6.5947	2.1456	7.7147	1.0921	9.0769	2.1516	10.2333	4.3798	4.7162	5.0910	5.3831	3.0879	2.5448	6.9403	6.7163	2.4951	3.0470	7.6372	7.8349	1.7481		9.3284	9.1631	2.4952	2.5091	3.0612	11.1772	10.2112	10.3607
H25	5.2066	4.1907	6.5947	2.7686	7.7147	2.1456	9.0769	1.0921	10.2333	2.1516	5.3831	5.0910	4.7162	4.3798	6.7163	6.9403	2.5448	3.0879	7.8349	7.6372	3.0470	2.4951	9.1631	9.3284		1.7481	11.1772	10.3607	10.2112	2.4952	3.0612	2.5091
H26	5.2066	4.1907	6.5947	2.7686	7.7147	2.1456	9.0769	1.0921	10.2333	2.1516	5.0910	5.3831	4.3798	4.7162	6.9403	6.7163	3.0879	2.5448	7.6372	7.8349	2.4951	3.0470	9.3284	9.1631	1.7481		11.1772	10.2112	10.3607	2.4952	2.5091	3.0612
H27	6.0112	7.2576	4.7132	8.5485	3.4874	9.8027	2.1727	11.0905	1.0884	12.3410	6.1744	6.1744	7.3602	7.3602	4.8699	4.8699	8.6639	8.6639	3.7619	3.7619	9.8790	9.8790	2.4952	2.4952	11.1772	11.1772		1.7606	1.7606	13.2397	12.4368	12.4368
H28	5.2361	6.6237	4.2188	7.7445	2.7976	9.1057	2.1641	10.2723	1.0891	11.6096	5.1201	5.4125	6.7443	6.9689	4.7424	4.4058	7.8647	7.6664	2.5740	3.1151	9.1939	9.3598	3.0612	2.5091	10.3607	10.2112	1.7606		1.7592	12.4368	11.7117	11.8431
H29	5.2361	6.6237	4.2188	7.7445	2.7976	9.1057	2.1641	10.2723	1.0891	11.6096	5.4125	5.1201	6.9689	6.7443	4.4058	4.7424	7.6664	7.8647	3.1151	2.5740	9.3598	9.1939	2.5091	3.0612	10.2112	10.3607	1.7606	1.7592		12.4368	11.8431	11.7117
H30	7.2576	6.0112	8.5485	4.7132	9.8027	3.4874	11.0905	2.1727	12.3410	1.0884	7.3602	7.3602	6.1744	6.1744	8.6639	8.6639	4.8699	4.8699	9.8790	9.8790	3.7619	3.7619	11.1772	11.1772	2.4952	2.4952	13.2397	12.4368	12.4368		1.7606	1.7606
H31	6.6237	5.2361	7.7445	4.2188	9.1057	2.7976	10.2723	2.1641	11.6096	1.0891	6.7443	6.9689	5.1201	5.4125	7.8647	7.6664	4.7424	4.4058	9.1939	9.3598	2.5740	3.1151	10.3607	10.2112	3.0612	2.5091	12.4368	11.7117	11.8431	1.7606		1.7592
H32	6.6237	5.2361	7.7445	4.2188	9.1057	2.7976	10.2723	2.1641	11.6096	1.0891	6.9689	6.7443	5.4125	5.1201	7.6664	7.8647	4.4058	4.7424	9.3598	9.1939	3.1151	2.5740	10.2112	10.3607	2.5091	3.0612	12.4368	11.8431	11.7117	1.7606	1.7592

picture of Decane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.304	C1	C2	H13	109.246
C1	C2	H14	109.246	C1	C3	C5	113.299
C1	C3	H15	109.239	C1	C3	H16	109.239
C2	C1	C3	113.304	C2	C1	H11	109.246
C2	C1	H12	109.246	C2	C4	C6	113.299
C2	C4	H17	109.239	C2	C4	H18	109.239
C3	C1	H11	109.245	C3	C1	H12	109.245
C3	C5	C7	113.374	C3	C5	H19	109.258
C3	C5	H20	109.258	C4	C2	H13	109.245
C4	C2	H14	109.245	C4	C6	C8	113.374
C4	C6	H21	109.258	C4	C6	H22	109.258
C5	C3	H15	109.254	C5	C3	H16	109.254
C5	C7	C9	112.858	C5	C7	H23	109.093
C5	C7	H24	109.093	C6	C4	H17	109.254
C6	C4	H18	109.254	C6	C8	C10	112.858
C6	C8	H25	109.093	C6	C8	H26	109.093
C7	C5	H19	109.212	C7	C5	H20	109.212
C7	C9	H27	111.533	C7	C9	H28	110.801
C7	C9	H29	110.801	C8	C6	H21	109.212
C8	C6	H22	109.212	C8	C10	H30	111.533
C8	C10	H31	110.801	C8	C10	H32	110.801
C9	C7	H23	109.629	C9	C7	H24	109.629
C10	C8	H25	109.629	C10	C8	H26	109.629
H11	C1	H12	106.319	H13	C2	H14	106.319
H15	C3	H16	106.319	H17	C4	H18	106.319
H19	C5	H20	106.282	H21	C6	H22	106.282
H23	C7	H24	106.326	H25	C8	H26	106.326
H27	C9	H28	107.908	H27	C9	H29	107.908
H28	C9	H29	107.739	H30	C10	H31	107.908
H30	C10	H32	107.908	H31	C10	H32	107.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)