All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-352.495445
Energy at 298.15K	-352.517242
HF Energy	-352.219561
Nuclear repulsion energy	442.135214

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 B2PLYP/3-21G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3137	3137	42.99
2	A1	3071	3071	142.54
3	A1	3069	3069	16.99
4	A1	3063	3063	10.44
5	A1	3053	3053	0.95
6	A1	3052	3052	0.25
7	A1	1594	1594	13.25
8	A1	1588	1588	0.92
9	A1	1576	1576	0.13
10	A1	1568	1568	0.00
11	A1	1564	1564	0.01
12	A1	1481	1481	4.29
13	A1	1424	1424	0.71
14	A1	1413	1413	0.43
15	A1	1348	1348	0.00
16	A1	1175	1175	1.41
17	A1	1062	1062	0.40
18	A1	1029	1029	0.64
19	A1	1017	1017	0.01
20	A1	897	897	0.93
21	A1	509	509	0.05
22	A1	297	297	0.06
23	A1	242	242	0.01
24	A1	63	63	0.01
25	A2	3139	3139	0.00
26	A2	3113	3113	0.00
27	A2	3093	3093	0.00
28	A2	3077	3077	0.00
29	A2	1588	1588	0.00
30	A2	1398	1398	0.00
31	A2	1381	1381	0.00
32	A2	1364	1364	0.00
33	A2	1283	1283	0.00
34	A2	1106	1106	0.00
35	A2	955	955	0.00
36	A2	813	813	0.00
37	A2	757	757	0.00
38	A2	252	252	0.00
39	A2	169	169	0.00
40	A2	102	102	0.00
41	A2	69	69	0.00
42	B1	3140	3140	149.75
43	B1	3123	3123	78.51
44	B1	3103	3103	1.03
45	B1	3083	3083	0.06
46	B1	3075	3075	0.01
47	B1	1588	1588	15.02
48	B1	1394	1394	0.08
49	B1	1387	1387	0.69
50	B1	1326	1326	0.00
51	B1	1251	1251	0.19
52	B1	1036	1036	0.85
53	B1	877	877	1.35
54	B1	773	773	2.04
55	B1	752	752	9.40
56	B1	252	252	0.00
57	B1	161	161	0.00
58	B1	125	125	0.00
59	B1	44	44	0.00
60	B2	3137	3137	29.05
61	B2	3070	3070	32.46
62	B2	3068	3068	5.23
63	B2	3057	3057	0.17
64	B2	3051	3051	0.00
65	B2	1593	1593	1.84
66	B2	1582	1582	0.96
67	B2	1570	1570	0.25
68	B2	1564	1564	0.00
69	B2	1481	1481	3.22
70	B2	1426	1426	0.99
71	B2	1415	1415	0.35
72	B2	1386	1386	0.53
73	B2	1302	1302	0.47
74	B2	1140	1140	15.45
75	B2	1058	1058	0.01
76	B2	1048	1048	0.00
77	B2	976	976	0.03
78	B2	912	912	2.53
79	B2	463	463	0.12
80	B2	405	405	0.05
81	B2	164	164	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61654.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 61654.0 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 B2PLYP/3-21G

A	B	C
0.30610	0.01142	0.01122

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
C2	0.000	1.286	-0.491
C3	0.000	-1.286	-0.491
C4	0.000	2.571	0.366
C5	0.000	-2.571	0.366
C6	0.000	3.858	-0.488
C7	0.000	-3.858	-0.488
C8	0.000	5.134	0.382
C9	0.000	-5.134	0.382
H10	0.884	0.000	1.016
H11	-0.884	0.000	1.016
H12	0.884	1.286	-1.142
H13	-0.884	1.286	-1.142
H14	-0.884	-1.286	-1.142
H15	0.884	-1.286	-1.142
H16	0.883	2.571	1.017
H17	-0.883	2.571	1.017
H18	-0.883	-2.571	1.017
H19	0.883	-2.571	1.017
H20	-0.883	3.856	-1.139
H21	0.883	3.856	-1.139
H22	0.883	-3.856	-1.139
H23	-0.883	-3.856	-1.139
H24	0.000	6.035	-0.238
H25	-0.886	5.158	1.024
H26	0.886	5.158	1.024
H27	0.000	-6.035	-0.238
H28	0.886	-5.158	1.024
H29	-0.886	-5.158	1.024

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		1.5448	1.5448	2.5709	2.5709	3.9513	3.9513	5.1340	5.1340	1.0972	1.0972	2.1691	2.1691	2.1691	2.1691	2.7956	2.7956	2.7956	2.7956	4.2316	4.2316	4.2316	4.2316	6.0654	5.2748	5.2748	6.0654	5.2748	5.2748
C2	1.5448		2.5716	1.5447	3.9508	2.5722	5.1438	3.9461	6.4790	2.1690	2.1690	1.0973	1.0973	2.7960	2.7960	2.1694	2.1694	4.2343	4.2343	2.7933	2.7933	5.2568	5.2568	4.7564	4.2514	4.2514	7.3256	6.6785	6.6785
C3	1.5448	2.5716		3.9508	1.5447	5.1438	2.5722	6.4790	3.9461	2.1690	2.1690	2.7960	2.7960	1.0973	1.0973	4.2343	4.2343	2.1694	2.1694	5.2568	5.2568	2.7933	2.7933	7.3256	6.6785	6.6785	4.7564	4.2514	4.2514
C4	2.5709	1.5447	3.9508		5.1418	1.5447	6.4854	2.5631	7.7049	2.7951	2.7951	2.1691	2.1691	4.2342	4.2342	1.0973	1.0973	5.2577	5.2577	2.1663	2.1663	6.6592	6.6592	3.5166	2.8126	2.8126	8.6275	7.8072	7.8072
C5	2.5709	3.9508	1.5447	5.1418		6.4854	1.5447	7.7049	2.5631	2.7951	2.7951	4.2342	4.2342	2.1691	2.1691	5.2577	5.2577	1.0973	1.0973	6.6592	6.6592	2.1663	2.1663	8.6275	7.8072	7.8072	3.5166	2.8126	2.8126
C6	3.9513	2.5722	5.1438	1.5447	6.4854		7.7160	1.5447	9.0340	4.2340	4.2340	2.7971	2.7971	5.2599	5.2599	2.1684	2.1684	6.6617	6.6617	1.0962	1.0962	7.7913	7.7913	2.1918	2.1822	2.1822	9.8966	9.1847	9.1847
C7	3.9513	5.1438	2.5722	6.4854	1.5447	7.7160		9.0340	1.5447	4.2340	4.2340	5.2599	5.2599	2.7971	2.7971	6.6617	6.6617	2.1684	2.1684	7.7913	7.7913	1.0962	1.0962	9.8966	9.1847	9.1847	2.1918	2.1822	2.1822
C8	5.1340	3.9461	6.4790	2.5631	7.7049	1.5447	9.0340		10.2680	5.2479	5.2479	4.2322	4.2322	6.6572	6.6572	2.7842	2.7842	7.7814	7.7814	2.1739	2.1739	9.1601	9.1601	1.0939	1.0945	1.0945	11.1866	10.3499	10.3499
C9	5.1340	6.4790	3.9461	7.7049	2.5631	9.0340	1.5447	10.2680		5.2479	5.2479	6.6572	6.6572	4.2322	4.2322	7.7814	7.7814	2.7842	2.7842	9.1601	9.1601	2.1739	2.1739	11.1866	10.3499	10.3499	1.0939	1.0945	1.0945
H10	1.0972	2.1690	2.1690	2.7951	2.7951	4.2340	4.2340	5.2479	5.2479		1.7671	2.5116	3.0710	3.0710	2.5116	2.5710	3.1197	3.1197	2.5710	4.7568	4.4167	4.4167	4.7568	6.2272	5.4531	5.1579	6.2272	5.1579	5.4531
H11	1.0972	2.1690	2.1690	2.7951	2.7951	4.2340	4.2340	5.2479	5.2479	1.7671		3.0710	2.5116	2.5116	3.0710	3.1197	2.5710	2.5710	3.1197	4.4167	4.7568	4.7568	4.4167	6.2272	5.1579	5.4531	6.2272	5.4531	5.1579
H12	2.1691	1.0973	2.7960	2.1691	4.2342	2.7971	5.2599	4.2322	6.6572	2.5116	3.0710		1.7672	3.1204	2.5717	2.5121	3.0714	4.7599	4.4198	3.1183	2.5699	5.1416	5.4365	4.9150	4.7766	4.4365	7.4296	6.7979	7.0246
H13	2.1691	1.0973	2.7960	2.1691	4.2342	2.7971	5.2599	4.2322	6.6572	3.0710	2.5116	1.7672		2.5717	3.1204	3.0714	2.5121	4.4198	4.7599	2.5699	3.1183	5.4365	5.1416	4.9150	4.4365	4.7766	7.4296	7.0246	6.7979
H14	2.1691	2.7960	1.0973	4.2342	2.1691	5.2599	2.7971	6.6572	4.2322	3.0710	2.5116	3.1204	2.5717		1.7672	4.7599	4.4198	2.5121	3.0714	5.1416	5.4365	3.1183	2.5699	7.4296	6.7979	7.0246	4.9150	4.7766	4.4365
H15	2.1691	2.7960	1.0973	4.2342	2.1691	5.2599	2.7971	6.6572	4.2322	2.5116	3.0710	2.5717	3.1204	1.7672		4.4198	4.7599	3.0714	2.5121	5.4365	5.1416	2.5699	3.1183	7.4296	7.0246	6.7979	4.9150	4.4365	4.7766
H16	2.7956	2.1694	4.2343	1.0973	5.2577	2.1684	6.6617	2.7842	7.7814	2.5710	3.1197	2.5121	3.0714	4.7599	4.4198		1.7669	5.4372	5.1421	3.0683	2.5091	6.7786	7.0048	3.7889	3.1343	2.5868	8.7421	7.7289	7.9290
H17	2.7956	2.1694	4.2343	1.0973	5.2577	2.1684	6.6617	2.7842	7.7814	3.1197	2.5710	3.0714	2.5121	4.4198	4.7599	1.7669		5.1421	5.4372	2.5091	3.0683	7.0048	6.7786	3.7889	2.5868	3.1343	8.7421	7.9290	7.7289
H18	2.7956	4.2343	2.1694	5.2577	1.0973	6.6617	2.1684	7.7814	2.7842	3.1197	2.5710	4.7599	4.4198	2.5121	3.0714	5.4372	5.1421		1.7669	6.7786	7.0048	3.0683	2.5091	8.7421	7.7289	7.9290	3.7889	3.1343	2.5868
H19	2.7956	4.2343	2.1694	5.2577	1.0973	6.6617	2.1684	7.7814	2.7842	2.5710	3.1197	4.4198	4.7599	3.0714	2.5121	5.1421	5.4372	1.7669		7.0048	6.7786	2.5091	3.0683	8.7421	7.9290	7.7289	3.7889	2.5868	3.1343
H20	4.2316	2.7933	5.2568	2.1663	6.6592	1.0962	7.7913	2.1739	9.1601	4.7568	4.4167	3.1183	2.5699	5.1416	5.4365	3.0683	2.5091	6.7786	7.0048		1.7652	7.9110	7.7115	2.5183	2.5242	3.0824	9.9713	9.4367	9.2694
H21	4.2316	2.7933	5.2568	2.1663	6.6592	1.0962	7.7913	2.1739	9.1601	4.4167	4.7568	2.5699	3.1183	5.4365	5.1416	2.5091	3.0683	7.0048	6.7786	1.7652		7.7115	7.9110	2.5183	3.0824	2.5242	9.9713	9.2694	9.4367
H22	4.2316	5.2568	2.7933	6.6592	2.1663	7.7913	1.0962	9.1601	2.1739	4.4167	4.7568	5.1416	5.4365	3.1183	2.5699	6.7786	7.0048	3.0683	2.5091	7.9110	7.7115		1.7652	9.9713	9.4367	9.2694	2.5183	2.5242	3.0824
H23	4.2316	5.2568	2.7933	6.6592	2.1663	7.7913	1.0962	9.1601	2.1739	4.7568	4.4167	5.4365	5.1416	2.5699	3.1183	7.0048	6.7786	2.5091	3.0683	7.7115	7.9110	1.7652		9.9713	9.2694	9.4367	2.5183	3.0824	2.5242
H24	6.0654	4.7564	7.3256	3.5166	8.6275	2.1918	9.8966	1.0939	11.1866	6.2272	6.2272	4.9150	4.9150	7.4296	7.4296	3.7889	3.7889	8.7421	8.7421	2.5183	2.5183	9.9713	9.9713		1.7740	1.7740	12.0708	11.2990	11.2990
H25	5.2748	4.2514	6.6785	2.8126	7.8072	2.1822	9.1847	1.0945	10.3499	5.4531	5.1579	4.7766	4.4365	6.7979	7.0246	3.1343	2.5868	7.7289	7.9290	2.5242	3.0824	9.4367	9.2694	1.7740		1.7727	11.2990	10.4670	10.3157
H26	5.2748	4.2514	6.6785	2.8126	7.8072	2.1822	9.1847	1.0945	10.3499	5.1579	5.4531	4.4365	4.7766	7.0246	6.7979	2.5868	3.1343	7.9290	7.7289	3.0824	2.5242	9.2694	9.4367	1.7740	1.7727		11.2990	10.3157	10.4670
H27	6.0654	7.3256	4.7564	8.6275	3.5166	9.8966	2.1918	11.1866	1.0939	6.2272	6.2272	7.4296	7.4296	4.9150	4.9150	8.7421	8.7421	3.7889	3.7889	9.9713	9.9713	2.5183	2.5183	12.0708	11.2990	11.2990		1.7740	1.7740
H28	5.2748	6.6785	4.2514	7.8072	2.8126	9.1847	2.1822	10.3499	1.0945	5.1579	5.4531	6.7979	7.0246	4.7766	4.4365	7.7289	7.9290	3.1343	2.5868	9.4367	9.2694	2.5242	3.0824	11.2990	10.4670	10.3157	1.7740		1.7727
H29	5.2748	6.6785	4.2514	7.8072	2.8126	9.1847	2.1822	10.3499	1.0945	5.4531	5.1579	7.0246	6.7979	4.4365	4.7766	7.9290	7.7289	2.5868	3.1343	9.2694	9.4367	3.0824	2.5242	11.2990	10.3157	10.4670	1.7740	1.7727

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.638		C1	C2	H12	109.189
C1	C2	H13	109.189		C1	C3	C5	112.638
C1	C3	H14	109.189		C1	C3	H15	109.189
C2	C1	C3	112.675		C2	C1	H10	109.187
C2	C1	H11	109.187		C2	C4	C6	112.730
C2	C4	H16	109.220		C2	C4	H17	109.220
C3	C1	H10	109.187		C3	C1	H11	109.187
C3	C5	C7	112.730		C3	C5	H18	109.220
C3	C5	H19	109.220		C4	C2	H12	109.204
C4	C2	H13	109.204		C4	C6	C8	112.124
C4	C6	H20	109.042		C4	C6	H21	109.042
C5	C3	H14	109.204		C5	C3	H15	109.204
C5	C7	C9	112.124		C5	C7	H22	109.042
C5	C7	H23	109.042		C6	C4	H16	109.141
C6	C4	H17	109.141		C6	C8	H24	111.182
C6	C8	H25	110.390		C6	C8	H26	110.390
C7	C5	H14	96.275		C7	C5	H15	96.275
C7	C9	H27	111.182		C7	C9	H28	110.390
C7	C9	H29	110.390		C8	C6	H20	109.631
C8	C6	H21	109.631		C9	C7	H22	109.631
C9	C7	H23	109.631		H10	C1	H11	107.271
H12	C2	H13	107.273		H14	C3	H15	107.273
H16	C4	H17	107.239		H18	C5	H19	107.239
H20	C6	H21	107.244		H22	C7	H23	107.244
H24	C8	H25	108.312		H24	C8	H26	108.312
H25	C8	H26	108.162		H27	C9	H28	108.312
H27	C9	H29	108.312		H28	C9	H29	108.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.364
2	C	-0.364
3	C	-0.364
4	C	-0.358
5	C	-0.358
6	C	-0.380
7	C	-0.380
8	C	-0.546
9	C	-0.546
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.181
17	H	0.181
18	H	0.181
19	H	0.181
20	H	0.184
21	H	0.184
22	H	0.184
23	H	0.184
24	H	0.184
25	H	0.184
26	H	0.184
27	H	0.184
28	H	0.184
29	H	0.184

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	-0.027	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.288 0.000 0.000 y 0.000 -63.211 0.000 z 0.000 0.000 -62.705

Traceless   x y z x 1.670 0.000 0.000 y 0.000 -1.215 0.000 z 0.000 0.000 -0.455

Polar 3z2-r2 -0.910 x2-y2 1.923 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	11.912	0.000	0.000
y	0.000	17.124	0.000
z	0.000	0.000	12.082

<r²> (average value of r²) Ų

<r2>	949.710
(<r2>)1/2	30.817