All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-355.100874
Energy at 298.15K	-355.122394
HF Energy	-355.100874
Nuclear repulsion energy	443.565170

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 B3LYPultrafine/6-311G*

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	3086	2982	67.38
2	A1	3023	2921	54.22
3	A1	3015	2914	223.67
4	A1	3007	2905	3.45
5	A1	2998	2897	0.86
6	A1	2995	2894	1.60
7	A1	1531	1479	16.75
8	A1	1523	1471	0.38
9	A1	1509	1458	0.01
10	A1	1501	1450	0.00
11	A1	1497	1447	0.00
12	A1	1428	1380	3.26
13	A1	1414	1366	0.78
14	A1	1380	1333	0.07
15	A1	1299	1256	0.00
16	A1	1157	1118	0.70
17	A1	1071	1035	0.55
18	A1	1036	1001	0.36
19	A1	1023	989	0.21
20	A1	897	867	0.88
21	A1	499	483	0.01
22	A1	293	283	0.01
23	A1	240	232	0.00
24	A1	63	61	0.00
25	A2	3082	2979	0.00
26	A2	3049	2946	0.00
27	A2	3027	2925	0.00
28	A2	3012	2910	0.00
29	A2	1519	1468	0.00
30	A2	1356	1311	0.00
31	A2	1340	1295	0.00
32	A2	1319	1274	0.00
33	A2	1237	1196	0.00
34	A2	1056	1020	0.00
35	A2	915	884	0.00
36	A2	782	756	0.00
37	A2	733	708	0.00
38	A2	246	238	0.00
39	A2	157	152	0.00
40	A2	98	95	0.00
41	A2	56	54	0.00
42	B1	3083	2979	188.14
43	B1	3058	2955	181.18
44	B1	3038	2936	3.68
45	B1	3018	2916	0.05
46	B1	3010	2909	0.04
47	B1	1519	1468	17.02
48	B1	1353	1308	0.16
49	B1	1344	1299	0.90
50	B1	1280	1237	0.03
51	B1	1210	1169	0.03
52	B1	990	957	0.39
53	B1	842	813	0.78
54	B1	746	721	1.43
55	B1	732	707	6.23
56	B1	246	238	0.00
57	B1	154	148	0.00
58	B1	112	108	0.00
59	B1	40	39	0.00
60	B2	3086	2982	42.44
61	B2	3023	2921	57.12
62	B2	3012	2911	0.02
63	B2	3000	2899	0.14
64	B2	2995	2894	0.00
65	B2	1528	1476	1.29
66	B2	1516	1465	1.42
67	B2	1503	1452	0.56
68	B2	1497	1446	0.01
69	B2	1428	1380	2.53
70	B2	1412	1364	0.24
71	B2	1405	1358	1.30
72	B2	1343	1297	1.08
73	B2	1253	1211	0.62
74	B2	1112	1075	5.57
75	B2	1068	1032	0.01
76	B2	1061	1025	0.03
77	B2	994	961	0.10
78	B2	903	873	2.28
79	B2	457	442	0.09
80	B2	399	385	0.05
81	B2	162	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60197.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 58168.3 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 B3LYPultrafine/6-311G*

A	B	C
0.31269	0.01146	0.01126

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.283	-0.478
C3	0.000	-1.283	-0.478
C4	0.000	2.565	0.360
C5	0.000	-2.565	0.360
C6	0.000	3.849	-0.477
C7	0.000	-3.849	-0.477
C8	0.000	5.124	0.368
C9	0.000	-5.124	0.368
H10	0.876	0.000	1.023
H11	-0.876	0.000	1.023
H12	0.876	1.283	-1.140
H13	-0.876	1.283	-1.140
H14	-0.876	-1.283	-1.140
H15	0.876	-1.283	-1.140
H16	0.876	2.566	1.023
H17	-0.876	2.566	1.023
H18	-0.876	-2.566	1.023
H19	0.876	-2.566	1.023
H20	-0.875	3.849	-1.139
H21	0.875	3.849	-1.139
H22	0.875	-3.849	-1.139
H23	-0.875	-3.849	-1.139
H24	0.000	6.021	-0.257
H25	-0.882	5.174	1.015
H26	0.882	5.174	1.015
H27	0.000	-6.021	-0.257
H28	0.882	-5.174	1.015
H29	-0.882	-5.174	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		1.5324	1.5324	2.5652	2.5652	3.9387	3.9387	5.1242	5.1242	1.0980	1.0980	2.1598	2.1598	2.1598	2.1598	2.7914	2.7914	2.7914	2.7914	4.2225	4.2225	4.2225	4.2225	6.0530	5.2890	5.2890	6.0530	5.2890	5.2890
C2	1.5324		2.5653	1.5322	3.9382	2.5659	5.1313	3.9337	6.4626	2.1597	2.1597	1.0980	1.0980	2.7905	2.7905	2.1604	2.1604	4.2231	4.2231	2.7909	2.7909	5.2477	5.2477	4.7439	4.2599	4.2599	7.3074	6.6851	6.6851
C3	1.5324	2.5653		3.9382	1.5322	5.1313	2.5659	6.4626	3.9337	2.1597	2.1597	2.7905	2.7905	1.0980	1.0980	4.2231	4.2231	2.1604	2.1604	5.2477	5.2477	2.7909	2.7909	7.3074	6.6851	6.6851	4.7439	4.2599	4.2599
C4	2.5652	1.5322	3.9382		5.1305	1.5324	6.4683	2.5590	7.6895	2.7904	2.7904	2.1595	2.1595	4.2221	4.2221	1.0982	1.0982	5.2478	5.2478	2.1590	2.1590	6.6451	6.6451	3.5109	2.8303	2.8303	8.6088	7.8165	7.8165
C5	2.5652	3.9382	1.5322	5.1305		6.4683	1.5324	7.6895	2.5590	2.7904	2.7904	4.2221	4.2221	2.1595	2.1595	5.2478	5.2478	1.0982	1.0982	6.6451	6.6451	2.1590	2.1590	8.6088	7.8165	7.8165	3.5109	2.8303	2.8303
C6	3.9387	2.5659	5.1313	1.5324	6.4683		7.6972	1.5305	9.0126	4.2224	4.2224	2.7911	2.7911	5.2476	5.2476	2.1589	2.1589	6.6459	6.6459	1.0972	1.0972	7.7755	7.7755	2.1839	2.1817	2.1817	9.8724	9.1873	9.1873
C7	3.9387	5.1313	2.5659	6.4683	1.5324	7.6972		9.0126	1.5305	4.2224	4.2224	5.2476	5.2476	2.7911	2.7911	6.6459	6.6459	2.1589	2.1589	7.7755	7.7755	1.0972	1.0972	9.8724	9.1873	9.1873	2.1839	2.1817	2.1817
C8	5.1242	3.9337	6.4626	2.5590	7.6895	1.5305	9.0126		10.2485	5.2395	5.2395	4.2190	4.2190	6.6403	6.6403	2.7817	2.7817	7.7679	7.7679	2.1595	2.1595	9.1411	9.1411	1.0937	1.0947	1.0947	11.1632	10.3558	10.3558
C9	5.1242	6.4626	3.9337	7.6895	2.5590	9.0126	1.5305	10.2485		5.2395	5.2395	6.6403	6.6403	4.2190	4.2190	7.7679	7.7679	2.7817	2.7817	9.1411	9.1411	2.1595	2.1595	11.1632	10.3558	10.3558	1.0937	1.0947	1.0947
H10	1.0980	2.1597	2.1597	2.7904	2.7904	4.2224	4.2224	5.2395	5.2395		1.7515	2.5148	3.0647	3.0647	2.5148	2.5663	3.1071	3.1071	2.5663	4.7491	4.4144	4.4144	4.7491	6.2179	5.4642	5.1737	6.2179	5.1737	5.4642
H11	1.0980	2.1597	2.1597	2.7904	2.7904	4.2224	4.2224	5.2395	5.2395	1.7515		3.0647	2.5148	2.5148	3.0647	3.1071	2.5663	2.5663	3.1071	4.4144	4.7491	4.7491	4.4144	6.2179	5.1737	5.4642	6.2179	5.4642	5.1737
H12	2.1598	1.0980	2.7905	2.1595	4.2221	2.7911	5.2476	4.2190	6.6403	2.5148	3.0647		1.7516	3.1065	2.5655	2.5152	3.0650	4.7500	4.4153	3.1069	2.5664	5.1319	5.4224	4.8992	4.7827	4.4479	7.4093	6.8066	7.0300
H13	2.1598	1.0980	2.7905	2.1595	4.2221	2.7911	5.2476	4.2190	6.6403	3.0647	2.5148	1.7516		2.5655	3.1065	3.0650	2.5152	4.4153	4.7500	2.5664	3.1069	5.4224	5.1319	4.8992	4.4479	4.7827	7.4093	7.0300	6.8066
H14	2.1598	2.7905	1.0980	4.2221	2.1595	5.2476	2.7911	6.6403	4.2190	3.0647	2.5148	3.1065	2.5655		1.7516	4.7500	4.4153	2.5152	3.0650	5.1319	5.4224	3.1069	2.5664	7.4093	6.8066	7.0300	4.8992	4.7827	4.4479
H15	2.1598	2.7905	1.0980	4.2221	2.1595	5.2476	2.7911	6.6403	4.2190	2.5148	3.0647	2.5655	3.1065	1.7516		4.4153	4.7500	3.0650	2.5152	5.4224	5.1319	2.5664	3.1069	7.4093	7.0300	6.8066	4.8992	4.4479	4.7827
H16	2.7914	2.1604	4.2231	1.0982	5.2478	2.1589	6.6459	2.7817	7.7679	2.5663	3.1071	2.5152	3.0650	4.7500	4.4153		1.7516	5.4233	5.1327	3.0633	2.5134	6.7698	6.9926	3.7871	3.1446	2.6074	8.7267	7.7400	7.9372
H17	2.7914	2.1604	4.2231	1.0982	5.2478	2.1589	6.6459	2.7817	7.7679	3.1071	2.5663	3.0650	2.5152	4.4153	4.7500	1.7516		5.1327	5.4233	2.5134	3.0633	6.9926	6.7698	3.7871	2.6074	3.1446	8.7267	7.9372	7.7400
H18	2.7914	4.2231	2.1604	5.2478	1.0982	6.6459	2.1589	7.7679	2.7817	3.1071	2.5663	4.7500	4.4153	2.5152	3.0650	5.4233	5.1327		1.7516	6.7698	6.9926	3.0633	2.5134	8.7267	7.7400	7.9372	3.7871	3.1446	2.6074
H19	2.7914	4.2231	2.1604	5.2478	1.0982	6.6459	2.1589	7.7679	2.7817	2.5663	3.1071	4.4153	4.7500	3.0650	2.5152	5.1327	5.4233	1.7516		6.9926	6.7698	2.5134	3.0633	8.7267	7.9372	7.7400	3.7871	2.6074	3.1446
H20	4.2225	2.7909	5.2477	2.1590	6.6451	1.0972	7.7755	2.1595	9.1411	4.7491	4.4144	3.1069	2.5664	5.1319	5.4224	3.0633	2.5134	6.7698	6.9926		1.7507	7.8948	7.6983	2.5024	2.5282	3.0790	9.9484	9.4412	9.2762
H21	4.2225	2.7909	5.2477	2.1590	6.6451	1.0972	7.7755	2.1595	9.1411	4.4144	4.7491	2.5664	3.1069	5.4224	5.1319	2.5134	3.0633	6.9926	6.7698	1.7507		7.6983	7.8948	2.5024	3.0790	2.5282	9.9484	9.2762	9.4412
H22	4.2225	5.2477	2.7909	6.6451	2.1590	7.7755	1.0972	9.1411	2.1595	4.4144	4.7491	5.1319	5.4224	3.1069	2.5664	6.7698	6.9926	3.0633	2.5134	7.8948	7.6983		1.7507	9.9484	9.4412	9.2762	2.5024	2.5282	3.0790
H23	4.2225	5.2477	2.7909	6.6451	2.1590	7.7755	1.0972	9.1411	2.1595	4.7491	4.4144	5.4224	5.1319	2.5664	3.1069	6.9926	6.7698	2.5134	3.0633	7.6983	7.8948	1.7507		9.9484	9.2762	9.4412	2.5024	3.0790	2.5282
H24	6.0530	4.7439	7.3074	3.5109	8.6088	2.1839	9.8724	1.0937	11.1632	6.2179	6.2179	4.8992	4.8992	7.4093	7.4093	3.7871	3.7871	8.7267	8.7267	2.5024	2.5024	9.9484	9.9484		1.7648	1.7648	12.0428	11.3016	11.3016
H25	5.2890	4.2599	6.6851	2.8303	7.8165	2.1817	9.1873	1.0947	10.3558	5.4642	5.1737	4.7827	4.4479	6.8066	7.0300	3.1446	2.6074	7.7400	7.9372	2.5282	3.0790	9.4412	9.2762	1.7648		1.7642	11.3016	10.4967	10.3474
H26	5.2890	4.2599	6.6851	2.8303	7.8165	2.1817	9.1873	1.0947	10.3558	5.1737	5.4642	4.4479	4.7827	7.0300	6.8066	2.6074	3.1446	7.9372	7.7400	3.0790	2.5282	9.2762	9.4412	1.7648	1.7642		11.3016	10.3474	10.4967
H27	6.0530	7.3074	4.7439	8.6088	3.5109	9.8724	2.1839	11.1632	1.0937	6.2179	6.2179	7.4093	7.4093	4.8992	4.8992	8.7267	8.7267	3.7871	3.7871	9.9484	9.9484	2.5024	2.5024	12.0428	11.3016	11.3016		1.7648	1.7648
H28	5.2890	6.6851	4.2599	7.8165	2.8303	9.1873	2.1817	10.3558	1.0947	5.1737	5.4642	6.8066	7.0300	4.7827	4.4479	7.7400	7.9372	3.1446	2.6074	9.4412	9.2762	2.5282	3.0790	11.3016	10.4967	10.3474	1.7648		1.7642
H29	5.2890	6.6851	4.2599	7.8165	2.8303	9.1873	2.1817	10.3558	1.0947	5.4642	5.1737	7.0300	6.8066	4.4479	4.7827	7.9372	7.7400	2.6074	3.1446	9.2762	9.4412	3.0790	2.5282	11.3016	10.3474	10.4967	1.7648	1.7642

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.661		C1	C2	H12	109.274
C1	C2	H13	109.274		C1	C3	C5	113.661
C1	C3	H14	109.274		C1	C3	H15	109.274
C2	C1	C3	113.658		C2	C1	H10	109.271
C2	C1	H11	109.271		C2	C4	C6	113.707
C2	C4	H16	109.323		C2	C4	H17	109.323
C3	C1	H10	109.271		C3	C1	H11	109.271
C3	C5	C7	113.707		C3	C5	H18	109.323
C3	C5	H19	109.323		C4	C2	H12	109.263
C4	C2	H13	109.263		C4	C6	C8	113.334
C4	C6	H20	109.262		C4	C6	H21	109.262
C5	C3	H14	109.263		C5	C3	H15	109.263
C5	C7	C9	113.334		C5	C7	H22	109.262
C5	C7	H23	109.262		C6	C4	H16	109.200
C6	C4	H17	109.200		C6	C8	H24	111.574
C6	C8	H25	111.339		C6	C8	H26	111.339
C7	C5	H14	96.756		C7	C5	H15	96.756
C7	C9	H27	111.574		C7	C9	H28	111.339
C7	C9	H29	111.339		C8	C6	H20	109.433
C8	C6	H21	109.433		C9	C7	H22	109.433
C9	C7	H23	109.433		H10	C1	H11	105.803
H12	C2	H13	105.808		H14	C3	H15	105.808
H16	C4	H17	105.785		H18	C5	H19	105.785
H20	C6	H21	105.844		H22	C7	H23	105.844
H24	C8	H25	107.496		H24	C8	H26	107.496
H25	C8	H26	107.378		H27	C9	H28	107.496
H27	C9	H29	107.496		H28	C9	H29	107.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.390
2	C	-0.390
3	C	-0.390
4	C	-0.389
5	C	-0.389
6	C	-0.392
7	C	-0.392
8	C	-0.612
9	C	-0.612
10	H	0.196
11	H	0.196
12	H	0.195
13	H	0.195
14	H	0.195
15	H	0.195
16	H	0.194
17	H	0.194
18	H	0.194
19	H	0.194
20	H	0.197
21	H	0.197
22	H	0.197
23	H	0.197
24	H	0.206
25	H	0.202
26	H	0.202
27	H	0.206
28	H	0.202
29	H	0.202

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	-0.084	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.358 0.000 0.000 y 0.000 -64.663 0.000 z 0.000 0.000 -63.615

Traceless   x y z x 2.781 0.000 0.000 y 0.000 -2.177 0.000 z 0.000 0.000 -0.605

Polar 3z2-r2 -1.209 x2-y2 3.305 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	13.374	0.000	0.000
y	0.000	19.722	0.000
z	0.000	0.000	14.145

<r²> (average value of r²) Ų

<r2>	946.998
(<r2>)1/2	30.773