CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP4/cc-pVDZ

	hartrees
Energy at 0K	-353.969853
Energy at 298.15K
HF Energy	-352.494058
Nuclear repulsion energy	442.035385

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 MP4/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4/cc-pVDZ

A	B	C
0.30652	0.01145	0.01125

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

Geometric Data calculated at MP4/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.283	-0.483
C3	0.000	-1.283	-0.483
C4	0.000	2.567	0.362
C5	0.000	-2.567	0.362
C6	0.000	3.851	-0.482
C7	0.000	-3.851	-0.482
C8	0.000	5.126	0.374
C9	0.000	-5.126	0.374
H10	0.889	0.000	1.028
H11	-0.889	0.000	1.028
H12	0.888	1.283	-1.150
H13	-0.888	1.283	-1.150
H14	-0.888	-1.283	-1.150
H15	0.888	-1.283	-1.150
H16	0.889	2.567	1.029
H17	-0.889	2.567	1.029
H18	-0.889	-2.567	1.029
H19	0.889	-2.567	1.029
H20	-0.888	3.849	-1.148
H21	0.888	3.849	-1.148
H22	0.888	-3.849	-1.148
H23	-0.888	-3.849	-1.148
H24	0.000	6.036	-0.254
H25	-0.894	5.164	1.026
H26	0.894	5.164	1.026
H27	0.000	-6.036	-0.254
H28	0.894	-5.164	1.026
H29	-0.894	-5.164	1.026

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5364	1.5364	2.5665	2.5665	3.9420	3.9420	5.1262	5.1262	1.1109	1.1109	2.1726	2.1726	2.1726	2.1726	2.7969	2.7969	2.7969	2.7969	4.2281	4.2281	4.2281	4.2281	6.0677	5.2826	5.2826	6.0677	5.2826	5.2826
C2	1.5364		2.5668	1.5362	3.9415	2.5674	5.1342	3.9372	6.4666	2.1727	2.1727	1.1108	1.1108	2.7968	2.7968	2.1730	2.1730	4.2307	4.2307	2.7946	2.7946	5.2504	5.2504	4.7585	4.2585	4.2585	7.3233	6.6816	6.6816
C3	1.5364	2.5668		3.9415	1.5362	5.1342	2.5674	6.4666	3.9372	2.1727	2.1727	2.7968	2.7968	1.1108	1.1108	4.2307	4.2307	2.1730	2.1730	5.2504	5.2504	2.7946	2.7946	7.3233	6.6816	6.6816	4.7585	4.2585	4.2585
C4	2.5665	1.5362	3.9415		5.1331	1.5365	6.4725	2.5597	7.6928	2.7966	2.7966	2.1726	2.1726	4.2303	4.2303	1.1111	1.1111	5.2521	5.2521	2.1702	2.1702	6.6497	6.6497	3.5241	2.8260	2.8260	8.6249	7.8102	7.8102
C5	2.5665	3.9415	1.5362	5.1331		6.4725	1.5365	7.6928	2.5597	2.7966	2.7966	4.2303	4.2303	2.1726	2.1726	5.2521	5.2521	1.1111	1.1111	6.6497	6.6497	2.1702	2.1702	8.6249	7.8102	7.8102	3.5241	2.8260	2.8260
C6	3.9420	2.5674	5.1342	1.5365	6.4725		7.7016	1.5358	9.0177	4.2306	4.2306	2.7977	2.7977	5.2531	5.2531	2.1725	2.1725	6.6525	6.6525	1.1098	1.1098	7.7789	7.7789	2.1974	2.1902	2.1902	9.8898	9.1835	9.1835
C7	3.9420	5.1342	2.5674	6.4725	1.5365	7.7016		9.0177	1.5358	4.2306	4.2306	5.2531	5.2531	2.7977	2.7977	6.6525	6.6525	2.1725	2.1725	7.7789	7.7789	1.1098	1.1098	9.8898	9.1835	9.1835	2.1974	2.1902	2.1902
C8	5.1262	3.9372	6.4666	2.5597	7.6928	1.5358	9.0177		10.2524	5.2436	5.2436	4.2283	4.2283	6.6478	6.6478	2.7873	2.7873	7.7717	7.7717	2.1762	2.1762	9.1460	9.1460	1.1060	1.1071	1.1071	11.1803	10.3494	10.3494
C9	5.1262	6.4666	3.9372	7.6928	2.5597	9.0177	1.5358	10.2524		5.2436	5.2436	6.6478	6.6478	4.2283	4.2283	7.7717	7.7717	2.7873	2.7873	9.1460	9.1460	2.1762	2.1762	11.1803	10.3494	10.3494	1.1060	1.1071	1.1071
H10	1.1109	2.1727	2.1727	2.7966	2.7966	4.2306	4.2306	5.2436	5.2436		1.7772	2.5279	3.0901	3.0901	2.5279	2.5667	3.1219	3.1219	2.5667	4.7645	4.4210	4.4210	4.7645	6.2348	5.4627	5.1638	6.2348	5.1638	5.4627
H11	1.1109	2.1727	2.1727	2.7966	2.7966	4.2306	4.2306	5.2436	5.2436	1.7772		3.0901	2.5279	2.5279	3.0901	3.1219	2.5667	2.5667	3.1219	4.4210	4.7645	4.7645	4.4210	6.2348	5.1638	5.4627	6.2348	5.4627	5.1638
H12	2.1726	1.1108	2.7968	2.1726	4.2303	2.7977	5.2531	4.2283	6.6478	2.5279	3.0901		1.7770	3.1218	2.5667	2.5284	3.0904	4.7673	4.4237	3.1201	2.5651	5.1319	5.4306	4.9175	4.7926	4.4490	7.4276	6.8045	7.0340
H13	2.1726	1.1108	2.7968	2.1726	4.2303	2.7977	5.2531	4.2283	6.6478	3.0901	2.5279	1.7770		2.5667	3.1218	3.0904	2.5284	4.4237	4.7673	2.5651	3.1201	5.4306	5.1319	4.9175	4.4490	4.7926	7.4276	7.0340	6.8045
H14	2.1726	2.7968	1.1108	4.2303	2.1726	5.2531	2.7977	6.6478	4.2283	3.0901	2.5279	3.1218	2.5667		1.7770	4.7673	4.4237	2.5284	3.0904	5.1319	5.4306	3.1201	2.5651	7.4276	6.8045	7.0340	4.9175	4.7926	4.4490
H15	2.1726	2.7968	1.1108	4.2303	2.1726	5.2531	2.7977	6.6478	4.2283	2.5279	3.0901	2.5667	3.1218	1.7770		4.4237	4.7673	3.0904	2.5284	5.4306	5.1319	2.5651	3.1201	7.4276	7.0340	6.8045	4.9175	4.4490	4.7926
H16	2.7969	2.1730	4.2307	1.1111	5.2521	2.1725	6.6525	2.7873	7.7717	2.5667	3.1219	2.5284	3.0904	4.7673	4.4237		1.7770	5.4323	5.1335	3.0879	2.5258	6.7744	7.0034	3.8045	3.1498	2.5971	8.7435	7.7306	7.9333
H17	2.7969	2.1730	4.2307	1.1111	5.2521	2.1725	6.6525	2.7873	7.7717	3.1219	2.5667	3.0904	2.5284	4.4237	4.7673	1.7770		5.1335	5.4323	2.5258	3.0879	7.0034	6.7744	3.8045	2.5971	3.1498	8.7435	7.9333	7.7306
H18	2.7969	4.2307	2.1730	5.2521	1.1111	6.6525	2.1725	7.7717	2.7873	3.1219	2.5667	4.7673	4.4237	2.5284	3.0904	5.4323	5.1335		1.7770	6.7744	7.0034	3.0879	2.5258	8.7435	7.7306	7.9333	3.8045	3.1498	2.5971
H19	2.7969	4.2307	2.1730	5.2521	1.1111	6.6525	2.1725	7.7717	2.7873	2.5667	3.1219	4.4237	4.7673	3.0904	2.5284	5.1335	5.4323	1.7770		7.0034	6.7744	2.5258	3.0879	8.7435	7.9333	7.7306	3.8045	2.5971	3.1498
H20	4.2281	2.7946	5.2504	2.1702	6.6497	1.1098	7.7789	2.1762	9.1460	4.7645	4.4210	3.1201	2.5651	5.1319	5.4306	3.0879	2.5258	6.7744	7.0034		1.7756	7.8992	7.6970	2.5244	2.5410	3.1032	9.9648	9.4405	9.2708
H21	4.2281	2.7946	5.2504	2.1702	6.6497	1.1098	7.7789	2.1762	9.1460	4.4210	4.7645	2.5651	3.1201	5.4306	5.1319	2.5258	3.0879	7.0034	6.7744	1.7756		7.6970	7.8992	2.5244	3.1032	2.5410	9.9648	9.2708	9.4405
H22	4.2281	5.2504	2.7946	6.6497	2.1702	7.7789	1.1098	9.1460	2.1762	4.4210	4.7645	5.1319	5.4306	3.1201	2.5651	6.7744	7.0034	3.0879	2.5258	7.8992	7.6970		1.7756	9.9648	9.4405	9.2708	2.5244	2.5410	3.1032
H23	4.2281	5.2504	2.7946	6.6497	2.1702	7.7789	1.1098	9.1460	2.1762	4.7645	4.4210	5.4306	5.1319	2.5651	3.1201	7.0034	6.7744	2.5258	3.0879	7.6970	7.8992	1.7756		9.9648	9.2708	9.4405	2.5244	3.1032	2.5410
H24	6.0677	4.7585	7.3233	3.5241	8.6249	2.1974	9.8898	1.1060	11.1803	6.2348	6.2348	4.9175	4.9175	7.4276	7.4276	3.8045	3.8045	8.7435	8.7435	2.5244	2.5244	9.9648	9.9648		1.7890	1.7890	12.0727	11.3086	11.3086
H25	5.2826	4.2585	6.6816	2.8260	7.8102	2.1902	9.1835	1.1071	10.3494	5.4627	5.1638	4.7926	4.4490	6.8045	7.0340	3.1498	2.5971	7.7306	7.9333	2.5410	3.1032	9.4405	9.2708	1.7890		1.7873	11.3086	10.4812	10.3277
H26	5.2826	4.2585	6.6816	2.8260	7.8102	2.1902	9.1835	1.1071	10.3494	5.1638	5.4627	4.4490	4.7926	7.0340	6.8045	2.5971	3.1498	7.9333	7.7306	3.1032	2.5410	9.2708	9.4405	1.7890	1.7873		11.3086	10.3277	10.4812
H27	6.0677	7.3233	4.7585	8.6249	3.5241	9.8898	2.1974	11.1803	1.1060	6.2348	6.2348	7.4276	7.4276	4.9175	4.9175	8.7435	8.7435	3.8045	3.8045	9.9648	9.9648	2.5244	2.5244	12.0727	11.3086	11.3086		1.7890	1.7890
H28	5.2826	6.6816	4.2585	7.8102	2.8260	9.1835	2.1902	10.3494	1.1071	5.1638	5.4627	6.8045	7.0340	4.7926	4.4490	7.7306	7.9333	3.1498	2.5971	9.4405	9.2708	2.5410	3.1032	11.3086	10.4812	10.3277	1.7890		1.7873
H29	5.2826	6.6816	4.2585	7.8102	2.8260	9.1835	2.1902	10.3494	1.1071	5.4627	5.1638	7.0340	6.8045	4.4490	4.7926	7.9333	7.7306	2.5971	3.1498	9.2708	9.4405	3.1032	2.5410	11.3086	10.3277	10.4812	1.7890	1.7873

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.291	C1	C2	H12	109.263
C1	C2	H13	109.263	C1	C3	C5	113.291
C1	C3	H14	109.263	C1	C3	H15	109.263
C2	C1	C3	113.301	C2	C1	H10	109.264
C2	C1	H11	109.264	C2	C4	C6	113.346
C2	C4	H16	109.287	C2	C4	H17	109.287
C3	C1	H10	109.264	C3	C1	H11	109.264
C3	C5	C7	113.346	C3	C5	H18	109.287
C3	C5	H19	109.287	C4	C2	H12	109.272
C4	C2	H13	109.272	C4	C6	C8	112.849
C4	C6	H20	109.127	C4	C6	H21	109.127
C5	C3	H14	109.272	C5	C3	H15	109.272
C5	C7	C9	112.849	C5	C7	H22	109.127
C5	C7	H23	109.127	C6	C4	H16	109.235
C6	C4	H17	109.235	C6	C8	H24	111.523
C6	C8	H25	110.888	C6	C8	H26	110.888
C7	C5	H14	96.418	C7	C5	H15	96.418
C7	C9	H27	111.523	C7	C9	H28	110.888
C7	C9	H29	110.888	C8	C6	H20	109.633
C8	C6	H21	109.633	C9	C7	H22	109.633
C9	C7	H23	109.633	H10	C1	H11	106.240
H12	C2	H13	106.237	H14	C3	H15	106.237
H16	C4	H17	106.203	H18	C5	H19	106.203
H20	C6	H21	106.255	H22	C7	H23	106.255
H24	C8	H25	107.871	H24	C8	H26	107.871
H25	C8	H26	107.639	H27	C9	H28	107.871
H27	C9	H29	107.871	H28	C9	H29	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP4/cc-pVDZ

States and conformations

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All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP4/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)