All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-393.335945
Energy at 298.15K
HF Energy	-391.556899
Nuclear repulsion energy	518.025146

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 QCISD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)

A	B	C
0.28283	0.00848	0.00836

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.765	0.000
C2	0.000	-0.765	0.000
C3	-1.407	1.365	0.000
C4	1.407	-1.365	0.000
C5	-1.407	2.894	0.000
C6	1.407	-2.894	0.000
C7	-2.814	3.496	0.000
C8	2.814	-3.496	0.000
C9	-2.801	5.025	0.000
C10	2.801	-5.025	0.000
H11	0.549	1.128	0.877
H12	0.549	1.128	-0.877
H13	-0.549	-1.128	0.877
H14	-0.549	-1.128	-0.877
H15	-1.957	1.002	-0.877
H16	-1.957	1.002	0.877
H17	1.957	-1.002	-0.877
H18	1.957	-1.002	0.877
H19	-0.858	3.258	0.877
H20	-0.858	3.258	-0.877
H21	0.858	-3.258	0.877
H22	0.858	-3.258	-0.877
H23	-3.362	3.132	-0.877
H24	-3.362	3.132	0.877
H25	3.362	-3.132	-0.877
H26	3.362	-3.132	0.877
H27	-3.815	5.435	0.000
H28	-2.284	5.412	0.883
H29	-2.284	5.412	-0.883
H30	3.815	-5.435	0.000
H31	2.284	-5.412	0.883
H32	2.284	-5.412	-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		1.5299	1.5299	2.5528	2.5525	3.9208	3.9213	5.1062	5.0989	6.4325	1.0972	1.0972	2.1576	2.1576	2.1576	2.1576	2.7786	2.7786	2.7789	2.7789	4.2061	4.2061	4.2045	4.2045	5.2214	5.2214	6.0299	5.2528	5.2528	7.2795	6.6448	6.6448
C2	1.5299		2.5528	1.5299	3.9208	2.5525	5.1062	3.9213	6.4325	5.0989	2.1576	2.1576	1.0972	1.0972	2.7786	2.7786	2.1576	2.1576	4.2061	4.2061	2.7789	2.7789	5.2214	5.2214	4.2045	4.2045	7.2795	6.6448	6.6448	6.0299	5.2528	5.2528
C3	1.5299	2.5528		3.9210	1.5297	5.1054	2.5533	6.4379	3.9170	7.6518	2.1576	2.1576	2.7786	2.7786	1.0972	1.0972	4.2058	4.2058	2.1579	2.1579	5.2225	5.2225	2.7775	2.7775	6.6139	6.6139	4.7287	4.2342	4.2342	8.5736	7.7675	7.7675
C4	2.5528	1.5299	3.9210		5.1054	1.5297	6.4379	2.5533	7.6518	3.9170	2.7786	2.7786	2.1576	2.1576	4.2058	4.2058	1.0972	1.0972	5.2225	5.2225	2.1579	2.1579	6.6139	6.6139	2.7775	2.7775	8.5736	7.7675	7.7675	4.7287	4.2342	4.2342
C5	2.5525	3.9208	1.5297	5.1054		6.4370	1.5299	7.6587	2.5464	8.9688	2.7783	2.7783	4.2056	4.2056	2.1575	2.1575	5.2219	5.2219	1.0972	1.0972	6.6149	6.6149	2.1558	2.1558	7.7357	7.7357	3.4998	2.8083	2.8083	9.8310	9.1327	9.1327
C6	3.9208	2.5525	5.1054	1.5297	6.4370		7.6587	1.5299	8.9688	2.5464	4.2056	4.2056	2.7783	2.7783	5.2219	5.2219	2.1575	2.1575	6.6149	6.6149	1.0972	1.0972	7.7357	7.7357	2.1558	2.1558	9.8310	9.1327	9.1327	3.4998	2.8083	2.8083
C7	3.9213	5.1062	2.5533	6.4379	1.5299	7.6587		8.9754	1.5299	10.2051	4.2059	4.2059	5.2229	5.2229	2.7794	2.7794	6.6151	6.6151	2.1572	2.1572	7.7375	7.7375	1.0961	1.0961	9.1021	9.1021	2.1821	2.1757	2.1757	11.1219	10.3015	10.3015
C8	5.1062	3.9213	6.4379	2.5533	7.6587	1.5299	8.9754		10.2051	1.5299	5.2229	5.2229	4.2059	4.2059	6.6151	6.6151	2.7794	2.7794	7.7375	7.7375	2.1572	2.1572	9.1021	9.1021	1.0961	1.0961	11.1219	10.3015	10.3015	2.1821	2.1757	2.1757
C9	5.0989	6.4325	3.9170	7.6518	2.5464	8.9688	1.5299	10.2051		11.5070	5.2141	5.2141	6.6111	6.6111	4.2041	4.2041	7.7290	7.7290	2.7694	2.7694	9.0983	9.0983	2.1605	2.1605	10.2620	10.2620	1.0929	1.0939	1.0939	12.3770	11.6440	11.6440
C10	6.4325	5.0989	7.6518	3.9170	8.9688	2.5464	10.2051	1.5299	11.5070		6.6111	6.6111	5.2141	5.2141	7.7290	7.7290	4.2041	4.2041	9.0983	9.0983	2.7694	2.7694	10.2620	10.2620	2.1605	2.1605	12.3770	11.6440	11.6440	1.0929	1.0939	1.0939
H11	1.0972	2.1576	2.1576	2.7786	2.7783	4.2056	4.2059	5.2229	5.2141	6.6111		1.7549	2.5095	3.0622	3.0622	2.5095	3.0978	2.5528	2.5531	3.0980	4.3971	4.7343	4.7325	4.3953	5.3983	5.1052	6.1939	5.1363	5.4295	7.3827	6.7664	6.9916
H12	1.0972	2.1576	2.1576	2.7786	2.7783	4.2056	4.2059	5.2229	5.2141	6.6111	1.7549		3.0622	2.5095	2.5095	3.0622	2.5528	3.0978	3.0980	2.5531	4.7343	4.3971	4.3953	4.7325	5.1052	5.3983	6.1939	5.4295	5.1363	7.3827	6.9916	6.7664
H13	2.1576	1.0972	2.7786	2.1576	4.2056	2.7783	5.2229	4.2059	6.6111	5.2141	2.5095	3.0622		1.7549	3.0978	2.5528	3.0622	2.5095	4.3971	4.7343	2.5531	3.0980	5.3983	5.1052	4.7325	4.3953	7.3827	6.7664	6.9916	6.1939	5.1363	5.4295
H14	2.1576	1.0972	2.7786	2.1576	4.2056	2.7783	5.2229	4.2059	6.6111	5.2141	3.0622	2.5095	1.7549		2.5528	3.0978	2.5095	3.0622	4.7343	4.3971	3.0980	2.5531	5.1052	5.3983	4.3953	4.7325	7.3827	6.9916	6.7664	6.1939	5.4295	5.1363
H15	2.1576	2.7786	1.0972	4.2058	2.1575	5.2219	2.7794	6.6151	4.2041	7.7290	3.0622	2.5095	3.0978	2.5528		1.7549	4.3967	4.7340	3.0626	2.5100	5.3990	5.1058	2.5524	3.0972	6.7367	6.9614	4.8862	4.7601	4.4227	8.6897	7.8880	7.6891
H16	2.1576	2.7786	1.0972	4.2058	2.1575	5.2219	2.7794	6.6151	4.2041	7.7290	2.5095	3.0622	2.5528	3.0978	1.7549		4.7340	4.3967	2.5100	3.0626	5.1058	5.3990	3.0972	2.5524	6.9614	6.7367	4.8862	4.4227	4.7601	8.6897	7.6891	7.8880
H17	2.7786	2.1576	4.2058	1.0972	5.2219	2.1575	6.6151	2.7794	7.7290	4.2041	3.0978	2.5528	3.0622	2.5095	4.3967	4.7340		1.7549	5.3990	5.1058	3.0626	2.5100	6.7367	6.9614	2.5524	3.0972	8.6897	7.8880	7.6891	4.8862	4.7601	4.4227
H18	2.7786	2.1576	4.2058	1.0972	5.2219	2.1575	6.6151	2.7794	7.7290	4.2041	2.5528	3.0978	2.5095	3.0622	4.7340	4.3967	1.7549		5.1058	5.3990	2.5100	3.0626	6.9614	6.7367	3.0972	2.5524	8.6897	7.6891	7.8880	4.8862	4.4227	4.7601
H19	2.7789	4.2061	2.1579	5.2225	1.0972	6.6149	2.1572	7.7375	2.7694	9.0983	2.5531	3.0980	4.3971	4.7343	3.0626	2.5100	5.3990	5.1058		1.7547	6.7385	6.9632	3.0603	2.5075	7.8566	7.6583	3.7749	2.5832	3.1259	9.9083	9.2221	9.3886
H20	2.7789	4.2061	2.1579	5.2225	1.0972	6.6149	2.1572	7.7375	2.7694	9.0983	3.0980	2.5531	4.7343	4.3971	2.5100	3.0626	5.1058	5.3990	1.7547		6.9632	6.7385	2.5075	3.0603	7.6583	7.8566	3.7749	3.1259	2.5832	9.9083	9.3886	9.2221
H21	4.2061	2.7789	5.2225	2.1579	6.6149	1.0972	7.7375	2.1572	9.0983	2.7694	4.3971	4.7343	2.5531	3.0980	5.3990	5.1058	3.0626	2.5100	6.7385	6.9632		1.7547	7.8566	7.6583	3.0603	2.5075	9.9083	9.2221	9.3886	3.7749	2.5832	3.1259
H22	4.2061	2.7789	5.2225	2.1579	6.6149	1.0972	7.7375	2.1572	9.0983	2.7694	4.7343	4.3971	3.0980	2.5531	5.1058	5.3990	2.5100	3.0626	6.9632	6.7385	1.7547		7.6583	7.8566	2.5075	3.0603	9.9083	9.3886	9.2221	3.7749	3.1259	2.5832
H23	4.2045	5.2214	2.7775	6.6139	2.1558	7.7357	1.0961	9.1021	2.1605	10.2620	4.7325	4.3953	5.3983	5.1052	2.5524	3.0972	6.7367	6.9614	3.0603	2.5075	7.8566	7.6583		1.7539	9.1905	9.3564	2.5052	3.0753	2.5221	11.2105	10.3916	10.2415
H24	4.2045	5.2214	2.7775	6.6139	2.1558	7.7357	1.0961	9.1021	2.1605	10.2620	4.3953	4.7325	5.1052	5.3983	3.0972	2.5524	6.9614	6.7367	2.5075	3.0603	7.6583	7.8566	1.7539		9.3564	9.1905	2.5052	2.5221	3.0753	11.2105	10.2415	10.3916
H25	5.2214	4.2045	6.6139	2.7775	7.7357	2.1558	9.1021	1.0961	10.2620	2.1605	5.3983	5.1052	4.7325	4.3953	6.7367	6.9614	2.5524	3.0972	7.8566	7.6583	3.0603	2.5075	9.1905	9.3564		1.7539	11.2105	10.3916	10.2415	2.5052	3.0753	2.5221
H26	5.2214	4.2045	6.6139	2.7775	7.7357	2.1558	9.1021	1.0961	10.2620	2.1605	5.1052	5.3983	4.3953	4.7325	6.9614	6.7367	3.0972	2.5524	7.6583	7.8566	2.5075	3.0603	9.3564	9.1905	1.7539		11.2105	10.2415	10.3916	2.5052	2.5221	3.0753
H27	6.0299	7.2795	4.7287	8.5736	3.4998	9.8310	2.1821	11.1219	1.0929	12.3770	6.1939	6.1939	7.3827	7.3827	4.8862	4.8862	8.6897	8.6897	3.7749	3.7749	9.9083	9.9083	2.5052	2.5052	11.2105	11.2105		1.7672	1.7672	13.2801	12.4752	12.4752
H28	5.2528	6.6448	4.2342	7.7675	2.8083	9.1327	2.1757	10.3015	1.0939	11.6440	5.1363	5.4295	6.7664	6.9916	4.7601	4.4227	7.8880	7.6891	2.5832	3.1259	9.2221	9.3886	3.0753	2.5221	10.3916	10.2415	1.7672		1.7656	12.4752	11.7487	11.8806
H29	5.2528	6.6448	4.2342	7.7675	2.8083	9.1327	2.1757	10.3015	1.0939	11.6440	5.4295	5.1363	6.9916	6.7664	4.4227	4.7601	7.6891	7.8880	3.1259	2.5832	9.3886	9.2221	2.5221	3.0753	10.2415	10.3916	1.7672	1.7656		12.4752	11.8806	11.7487
H30	7.2795	6.0299	8.5736	4.7287	9.8310	3.4998	11.1219	2.1821	12.3770	1.0929	7.3827	7.3827	6.1939	6.1939	8.6897	8.6897	4.8862	4.8862	9.9083	9.9083	3.7749	3.7749	11.2105	11.2105	2.5052	2.5052	13.2801	12.4752	12.4752		1.7672	1.7672
H31	6.6448	5.2528	7.7675	4.2342	9.1327	2.8083	10.3015	2.1757	11.6440	1.0939	6.7664	6.9916	5.1363	5.4295	7.8880	7.6891	4.7601	4.4227	9.2221	9.3886	2.5832	3.1259	10.3916	10.2415	3.0753	2.5221	12.4752	11.7487	11.8806	1.7672		1.7656
H32	6.6448	5.2528	7.7675	4.2342	9.1327	2.8083	10.3015	2.1757	11.6440	1.0939	6.9916	6.7664	5.4295	5.1363	7.6891	7.8880	4.4227	4.7601	9.3886	9.2221	3.1259	2.5832	10.2415	10.3916	2.5221	3.0753	12.4752	11.8806	11.7487	1.7672	1.7656

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.095		C1	C2	H13	109.325
C1	C2	H14	109.325		C1	C3	C5	113.086
C1	C3	H15	109.323		C1	C3	H16	109.323
C2	C1	C3	113.095		C2	C1	H11	109.325
C2	C1	H12	109.325		C2	C4	C6	113.086
C2	C4	H17	109.323		C2	C4	H18	109.323
C3	C1	H11	109.327		C3	C1	H12	109.327
C3	C5	C7	113.134		C3	C5	H19	109.359
C3	C5	H20	109.359		C4	C2	H13	109.327
C4	C2	H14	109.327		C4	C6	C8	113.134
C4	C6	H21	109.359		C4	C6	H22	109.359
C5	C3	H15	109.333		C5	C3	H16	109.333
C5	C7	C9	112.650		C5	C7	H23	109.240
C5	C7	H24	109.240		C6	C4	H17	109.333
C6	C4	H18	109.333		C6	C8	C10	112.650
C6	C8	H25	109.240		C6	C8	H26	109.240
C7	C5	H19	109.283		C7	C5	H20	109.283
C7	C9	H27	111.517		C7	C9	H28	110.948
C7	C9	H29	110.948		C8	C6	H21	109.283
C8	C6	H22	109.283		C8	C10	H30	111.517
C8	C10	H31	110.948		C8	C10	H32	110.948
C9	C7	H23	109.615		C9	C7	H24	109.615
C10	C8	H25	109.615		C10	C8	H26	109.615
H11	C1	H12	106.210		H13	C2	H14	106.210
H15	C3	H16	106.211		H17	C4	H18	106.211
H19	C5	H20	106.184		H21	C6	H22	106.184
H23	C7	H24	106.279		H25	C8	H26	106.279
H27	C9	H28	107.825		H27	C9	H29	107.825
H28	C9	H29	107.613		H30	C10	H31	107.825
H30	C10	H32	107.825		H31	C10	H32	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability