CCCBDB calculation results Page

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

Energy calculated at MP3/cc-pVTZ

	hartrees
Energy at 0K	-354.281668
Energy at 298.15K
HF Energy	-352.594436
Nuclear repulsion energy	446.021249

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 MP3/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP3/cc-pVTZ

A	B	C
0.31299	0.01162	0.01142

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

Geometric Data calculated at MP3/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.274	-0.480
C3	0.000	-1.274	-0.480
C4	0.000	2.548	0.360
C5	0.000	-2.548	0.360
C6	0.000	3.822	-0.480
C7	0.000	-3.822	-0.480
C8	0.000	5.088	0.372
C9	0.000	-5.088	0.372
H10	0.875	0.000	1.016
H11	-0.875	0.000	1.016
H12	0.875	1.274	-1.136
H13	-0.875	1.274	-1.136
H14	-0.875	-1.274	-1.136
H15	0.875	-1.274	-1.136
H16	0.875	2.549	1.016
H17	-0.875	2.549	1.016
H18	-0.875	-2.549	1.016
H19	0.875	-2.549	1.016
H20	-0.874	3.820	-1.134
H21	0.874	3.820	-1.134
H22	0.874	-3.820	-1.134
H23	-0.874	-3.820	-1.134
H24	0.000	5.986	-0.244
H25	-0.880	5.124	1.015
H26	0.880	5.124	1.015
H27	0.000	-5.986	-0.244
H28	0.880	-5.124	1.015
H29	-0.880	-5.124	1.015

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		1.5261	1.5261	2.5478	2.5478	3.9135	3.9135	5.0884	5.0884	1.0932	1.0932	2.1508	2.1508	2.1508	2.1508	2.7731	2.7731	2.7731	2.7731	4.1942	4.1942	4.1942	4.1942	6.0165	5.2397	5.2397	6.0165	5.2397	5.2397
C2	1.5261		2.5479	1.5259	3.9130	2.5484	5.0964	3.9086	6.4193	2.1509	2.1509	1.0932	1.0932	2.7725	2.7725	2.1512	2.1512	4.1970	4.1970	2.7705	2.7705	5.2100	5.2100	4.7181	4.2226	4.2226	7.2640	6.6287	6.6287
C3	1.5261	2.5479		3.9130	1.5259	5.0964	2.5484	6.4193	3.9086	2.1509	2.1509	2.7725	2.7725	1.0932	1.0932	4.1970	4.1970	2.1512	2.1512	5.2100	5.2100	2.7705	2.7705	7.2640	6.6287	6.6287	4.7181	4.2226	4.2226
C4	2.5478	1.5259	3.9130		5.0956	1.5262	6.4253	2.5406	7.6362	2.7725	2.7725	2.1507	2.1507	4.1962	4.1962	1.0933	1.0933	5.2123	5.2123	2.1483	2.1483	6.5992	6.5992	3.4908	2.7997	2.7997	8.5552	7.7494	7.7494
C5	2.5478	3.9130	1.5259	5.0956		6.4253	1.5262	7.6362	2.5406	2.7725	2.7725	4.1962	4.1962	2.1507	2.1507	5.2123	5.2123	1.0933	1.0933	6.5992	6.5992	2.1483	2.1483	8.5552	7.7494	7.7494	3.4908	2.7997	2.7997
C6	3.9135	2.5484	5.0964	1.5262	6.4253		7.6448	1.5261	8.9515	4.1967	4.1967	2.7732	2.7732	5.2123	5.2123	2.1505	2.1505	6.6023	6.6023	1.0919	1.0919	7.7204	7.7204	2.1766	2.1684	2.1684	9.8114	9.1126	9.1126
C7	3.9135	5.0964	2.5484	6.4253	1.5262	7.6448		8.9515	1.5261	4.1967	4.1967	5.2123	5.2123	2.7732	2.7732	6.6023	6.6023	2.1505	2.1505	7.7204	7.7204	1.0919	1.0919	9.8114	9.1126	9.1126	2.1766	2.1684	2.1684
C8	5.0884	3.9086	6.4193	2.5406	7.6362	1.5261	8.9515		10.1768	5.2029	5.2029	4.1942	4.1942	6.5970	6.5970	2.7622	2.7622	7.7137	7.7137	2.1546	2.1546	9.0774	9.0774	1.0887	1.0900	1.0900	11.0916	10.2699	10.2699
C9	5.0884	6.4193	3.9086	7.6362	2.5406	8.9515	1.5261	10.1768		5.2029	5.2029	6.5970	6.5970	4.1942	4.1942	7.7137	7.7137	2.7622	2.7622	9.0774	9.0774	2.1546	2.1546	11.0916	10.2699	10.2699	1.0887	1.0900	1.0900
H10	1.0932	2.1509	2.1509	2.7725	2.7725	4.1967	4.1967	5.2029	5.2029		1.7491	2.5008	3.0518	3.0518	2.5008	2.5485	3.0910	3.0910	2.5485	4.7197	4.3838	4.3838	4.7197	6.1793	5.4156	5.1236	6.1793	5.1236	5.4156
H11	1.0932	2.1509	2.1509	2.7725	2.7725	4.1967	4.1967	5.2029	5.2029	1.7491		3.0518	2.5008	2.5008	3.0518	3.0910	2.5485	2.5485	3.0910	4.3838	4.7197	4.7197	4.3838	6.1793	5.1236	5.4156	6.1793	5.4156	5.1236
H12	2.1508	1.0932	2.7725	2.1507	4.1962	2.7732	5.2123	4.1942	6.5970	2.5008	3.0518		1.7492	3.0905	2.5478	2.5012	3.0521	4.7225	4.3866	3.0890	2.5465	5.0943	5.3860	4.8751	4.7462	4.4101	7.3668	6.7496	6.9738
H13	2.1508	1.0932	2.7725	2.1507	4.1962	2.7732	5.2123	4.1942	6.5970	3.0518	2.5008	1.7492		2.5478	3.0905	3.0521	2.5012	4.3866	4.7225	2.5465	3.0890	5.3860	5.0943	4.8751	4.4101	4.7462	7.3668	6.9738	6.7496
H14	2.1508	2.7725	1.0932	4.1962	2.1507	5.2123	2.7732	6.5970	4.1942	3.0518	2.5008	3.0905	2.5478		1.7492	4.7225	4.3866	2.5012	3.0521	5.0943	5.3860	3.0890	2.5465	7.3668	6.7496	6.9738	4.8751	4.7462	4.4101
H15	2.1508	2.7725	1.0932	4.1962	2.1507	5.2123	2.7732	6.5970	4.1942	2.5008	3.0518	2.5478	3.0905	1.7492		4.3866	4.7225	3.0521	2.5012	5.3860	5.0943	2.5465	3.0890	7.3668	6.9738	6.7496	4.8751	4.4101	4.7462
H16	2.7731	2.1512	4.1970	1.0933	5.2123	2.1505	6.6023	2.7622	7.7137	2.5485	3.0910	2.5012	3.0521	4.7225	4.3866		1.7490	5.3888	5.0971	3.0493	2.4982	6.7221	6.9457	3.7640	3.1158	2.5751	8.6713	7.6721	7.8701
H17	2.7731	2.1512	4.1970	1.0933	5.2123	2.1505	6.6023	2.7622	7.7137	3.0910	2.5485	3.0521	2.5012	4.3866	4.7225	1.7490		5.0971	5.3888	2.4982	3.0493	6.9457	6.7221	3.7640	2.5751	3.1158	8.6713	7.8701	7.6721
H18	2.7731	4.1970	2.1512	5.2123	1.0933	6.6023	2.1505	7.7137	2.7622	3.0910	2.5485	4.7225	4.3866	2.5012	3.0521	5.3888	5.0971		1.7490	6.7221	6.9457	3.0493	2.4982	8.6713	7.6721	7.8701	3.7640	3.1158	2.5751
H19	2.7731	4.1970	2.1512	5.2123	1.0933	6.6023	2.1505	7.7137	2.7622	2.5485	3.0910	4.3866	4.7225	3.0521	2.5012	5.0971	5.3888	1.7490		6.9457	6.7221	2.4982	3.0493	8.6713	7.8701	7.6721	3.7640	2.5751	3.1158
H20	4.1942	2.7705	5.2100	2.1483	6.5992	1.0919	7.7204	2.1546	9.0774	4.7197	4.3838	3.0890	2.5465	5.0943	5.3860	3.0493	2.4982	6.7221	6.9457		1.7479	7.8381	7.6407	2.4996	2.5137	3.0650	9.8856	9.3643	9.1986
H21	4.1942	2.7705	5.2100	2.1483	6.5992	1.0919	7.7204	2.1546	9.0774	4.3838	4.7197	2.5465	3.0890	5.3860	5.0943	2.4982	3.0493	6.9457	6.7221	1.7479		7.6407	7.8381	2.4996	3.0650	2.5137	9.8856	9.1986	9.3643
H22	4.1942	5.2100	2.7705	6.5992	2.1483	7.7204	1.0919	9.0774	2.1546	4.3838	4.7197	5.0943	5.3860	3.0890	2.5465	6.7221	6.9457	3.0493	2.4982	7.8381	7.6407		1.7479	9.8856	9.3643	9.1986	2.4996	2.5137	3.0650
H23	4.1942	5.2100	2.7705	6.5992	2.1483	7.7204	1.0919	9.0774	2.1546	4.7197	4.3838	5.3860	5.0943	2.5465	3.0890	6.9457	6.7221	2.4982	3.0493	7.6407	7.8381	1.7479		9.8856	9.1986	9.3643	2.4996	3.0650	2.5137
H24	6.0165	4.7181	7.2640	3.4908	8.5552	2.1766	9.8114	1.0887	11.0916	6.1793	6.1793	4.8751	4.8751	7.3668	7.3668	3.7640	3.7640	8.6713	8.6713	2.4996	2.4996	9.8856	9.8856		1.7612	1.7612	11.9723	11.2153	11.2153
H25	5.2397	4.2226	6.6287	2.7997	7.7494	2.1684	9.1126	1.0900	10.2699	5.4156	5.1236	4.7462	4.4101	6.7496	6.9738	3.1158	2.5751	7.6721	7.8701	2.5137	3.0650	9.3643	9.1986	1.7612		1.7593	11.2153	10.3971	10.2472
H26	5.2397	4.2226	6.6287	2.7997	7.7494	2.1684	9.1126	1.0900	10.2699	5.1236	5.4156	4.4101	4.7462	6.9738	6.7496	2.5751	3.1158	7.8701	7.6721	3.0650	2.5137	9.1986	9.3643	1.7612	1.7593		11.2153	10.2472	10.3971
H27	6.0165	7.2640	4.7181	8.5552	3.4908	9.8114	2.1766	11.0916	1.0887	6.1793	6.1793	7.3668	7.3668	4.8751	4.8751	8.6713	8.6713	3.7640	3.7640	9.8856	9.8856	2.4996	2.4996	11.9723	11.2153	11.2153		1.7612	1.7612
H28	5.2397	6.6287	4.2226	7.7494	2.7997	9.1126	2.1684	10.2699	1.0900	5.1236	5.4156	6.7496	6.9738	4.7462	4.4101	7.6721	7.8701	3.1158	2.5751	9.3643	9.1986	2.5137	3.0650	11.2153	10.3971	10.2472	1.7612		1.7593
H29	5.2397	6.6287	4.2226	7.7494	2.7997	9.1126	2.1684	10.2699	1.0900	5.4156	5.1236	6.9738	6.7496	4.4101	4.7462	7.8701	7.6721	2.5751	3.1158	9.1986	9.3643	3.0650	2.5137	11.2153	10.2472	10.3971	1.7612	1.7593

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.193	C1	C2	H12	109.285
C1	C2	H13	109.285	C1	C3	C5	113.193
C1	C3	H14	109.285	C1	C3	H15	109.285
C2	C1	C3	113.191	C2	C1	H10	109.288
C2	C1	H11	109.288	C2	C4	C6	113.227
C2	C4	H16	109.327	C2	C4	H17	109.327
C3	C1	H10	109.288	C3	C1	H11	109.288
C3	C5	C7	113.227	C3	C5	H18	109.327
C3	C5	H19	109.327	C4	C2	H12	109.290
C4	C2	H13	109.290	C4	C6	C8	112.682
C4	C6	H20	109.158	C4	C6	H21	109.158
C5	C3	H14	109.290	C5	C3	H15	109.290
C5	C7	C9	112.682	C5	C7	H22	109.158
C5	C7	H23	109.158	C6	C4	H16	109.242
C6	C4	H17	109.242	C6	C8	H24	111.600
C6	C8	H25	110.860	C6	C8	H26	110.860
C7	C5	H14	96.435	C7	C5	H15	96.435
C7	C9	H27	111.600	C7	C9	H28	110.860
C7	C9	H29	110.860	C8	C6	H20	109.652
C8	C6	H21	109.652	C9	C7	H22	109.652
C9	C7	H23	109.652	H10	C1	H11	106.261
H12	C2	H13	106.263	H14	C3	H15	106.263
H16	C4	H17	106.238	H18	C5	H19	106.238
H20	C6	H21	106.338	H22	C7	H23	106.338
H24	C8	H25	107.875	H24	C8	H26	107.875
H25	C8	H26	107.608	H27	C9	H28	107.875
H27	C9	H29	107.875	H28	C9	H29	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP3/cc-pVTZ

States and conformations

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All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP3/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)