All results from a given calculation for C₉H₂₀ (Nonane)

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-354.626839
Energy at 298.15K	-354.648467
HF Energy	-354.211113
Nuclear repulsion energy	444.451972

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/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	3122	3122	60.65
2	A1	3051	3051	44.43
3	A1	3046	3046	203.78
4	A1	3038	3038	14.30
5	A1	3030	3030	0.90
6	A1	3027	3027	1.69
7	A1	1546	1546	17.15
8	A1	1538	1538	0.37
9	A1	1525	1525	0.05
10	A1	1518	1518	0.00
11	A1	1514	1514	0.00
12	A1	1442	1442	3.97
13	A1	1427	1427	0.54
14	A1	1388	1388	0.06
15	A1	1304	1304	0.00
16	A1	1170	1170	0.66
17	A1	1088	1088	0.57
18	A1	1052	1052	0.37
19	A1	1036	1036	0.21
20	A1	908	908	0.90
21	A1	503	503	0.01
22	A1	294	294	0.01
23	A1	243	243	0.00
24	A1	63	63	0.00
25	A2	3120	3120	0.00
26	A2	3087	3087	0.00
27	A2	3067	3067	0.00
28	A2	3051	3051	0.00
29	A2	1534	1534	0.00
30	A2	1370	1370	0.00
31	A2	1351	1351	0.00
32	A2	1331	1331	0.00
33	A2	1251	1251	0.00
34	A2	1063	1063	0.00
35	A2	924	924	0.00
36	A2	789	789	0.00
37	A2	735	735	0.00
38	A2	247	247	0.00
39	A2	159	159	0.00
40	A2	102	102	0.00
41	A2	62	62	0.00
42	B1	3120	3120	165.78
43	B1	3095	3095	173.83
44	B1	3077	3077	2.27
45	B1	3057	3057	0.15
46	B1	3049	3049	0.05
47	B1	1534	1534	17.29
48	B1	1366	1366	0.11
49	B1	1356	1356	1.03
50	B1	1292	1292	0.05
51	B1	1225	1225	0.02
52	B1	999	999	0.35
53	B1	850	850	0.71
54	B1	750	750	1.33
55	B1	731	731	5.97
56	B1	246	246	0.00
57	B1	158	158	0.00
58	B1	114	114	0.00
59	B1	44	44	0.00
60	B2	3122	3122	38.21
61	B2	3051	3051	54.80
62	B2	3044	3044	0.00
63	B2	3032	3032	0.15
64	B2	3027	3027	0.00
65	B2	1544	1544	1.20
66	B2	1532	1532	1.48
67	B2	1520	1520	0.60
68	B2	1514	1514	0.01
69	B2	1442	1442	3.04
70	B2	1427	1427	0.42
71	B2	1416	1416	0.91
72	B2	1349	1349	0.84
73	B2	1258	1258	0.28
74	B2	1123	1123	5.96
75	B2	1085	1085	0.02
76	B2	1078	1078	0.01
77	B2	1010	1010	0.09
78	B2	913	913	2.43
79	B2	461	461	0.10
80	B2	401	401	0.05
81	B2	162	162	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60843.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 60843.4 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/6-311G*

A	B	C
0.31242	0.01152	0.01132

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

Geometric Data calculated at B2PLYP/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	1.279	-0.480
C3	0.000	-1.279	-0.480
C4	0.000	2.558	0.360
C5	0.000	-2.558	0.360
C6	0.000	3.839	-0.478
C7	0.000	-3.839	-0.478
C8	0.000	5.110	0.371
C9	0.000	-5.110	0.371
H10	0.876	0.000	1.019
H11	-0.876	0.000	1.019
H12	0.876	1.279	-1.140
H13	-0.876	1.279	-1.140
H14	-0.876	-1.279	-1.140
H15	0.876	-1.279	-1.140
H16	0.876	2.559	1.020
H17	-0.876	2.559	1.020
H18	-0.876	-2.559	1.020
H19	0.876	-2.559	1.020
H20	-0.876	3.838	-1.137
H21	0.876	3.838	-1.137
H22	0.876	-3.838	-1.137
H23	-0.876	-3.838	-1.137
H24	0.000	6.008	-0.251
H25	-0.882	5.153	1.016
H26	0.882	5.153	1.016
H27	0.000	-6.008	-0.251
H28	0.882	-5.153	1.016
H29	-0.882	-5.153	1.016

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		1.5303	1.5303	2.5582	2.5582	3.9289	3.9289	5.1101	5.1101	1.0967	1.0967	2.1570	2.1570	2.1570	2.1570	2.7838	2.7838	2.7838	2.7838	4.2116	4.2116	4.2116	4.2116	6.0390	5.2694	5.2694	6.0390	5.2694	5.2694
C2	1.5303		2.5586	1.5301	3.9284	2.5592	5.1179	3.9242	6.4459	2.1569	2.1569	1.0967	1.0967	2.7839	2.7839	2.1572	2.1572	4.2126	4.2126	2.7831	2.7831	5.2333	5.2333	4.7343	4.2455	4.2455	7.2910	6.6630	6.6630
C3	1.5303	2.5586		3.9284	1.5301	5.1179	2.5592	6.4459	3.9242	2.1569	2.1569	2.7839	2.7839	1.0967	1.0967	4.2126	4.2126	2.1572	2.1572	5.2333	5.2333	2.7831	2.7831	7.2910	6.6630	6.6630	4.7343	4.2455	4.2455
C4	2.5582	1.5301	3.9284		5.1164	1.5302	6.4514	2.5519	7.6683	2.7833	2.7833	2.1568	2.1568	4.2124	4.2124	1.0969	1.0969	5.2330	5.2330	2.1552	2.1552	6.6273	6.6273	3.5036	2.8184	2.8184	8.5881	7.7896	7.7896
C5	2.5582	3.9284	1.5301	5.1164		6.4514	1.5302	7.6683	2.5519	2.7833	2.7833	4.2124	4.2124	2.1568	2.1568	5.2330	5.2330	1.0969	1.0969	6.6273	6.6273	2.1552	2.1552	8.5881	7.7896	7.7896	3.5036	2.8184	2.8184
C6	3.9289	2.5592	5.1179	1.5302	6.4514		7.6771	1.5290	8.9889	4.2124	4.2124	2.7847	2.7847	5.2345	5.2345	2.1563	2.1563	6.6283	6.6283	1.0957	1.0957	7.7546	7.7546	2.1814	2.1767	2.1767	9.8493	9.1578	9.1578
C7	3.9289	5.1179	2.5592	6.4514	1.5302	7.6771		8.9889	1.5290	4.2124	4.2124	5.2345	5.2345	2.7847	2.7847	6.6283	6.6283	2.1563	2.1563	7.7546	7.7546	1.0957	1.0957	9.8493	9.1578	9.1578	2.1814	2.1767	2.1767
C8	5.1101	3.9242	6.4459	2.5519	7.6683	1.5290	8.9889		10.2202	5.2250	5.2250	4.2100	4.2100	6.6240	6.6240	2.7747	2.7747	7.7458	7.7458	2.1582	2.1582	9.1166	9.1166	1.0924	1.0931	1.0931	11.1356	10.3216	10.3216
C9	5.1101	6.4459	3.9242	7.6683	2.5519	8.9889	1.5290	10.2202		5.2250	5.2250	6.6240	6.6240	4.2100	4.2100	7.7458	7.7458	2.7747	2.7747	9.1166	9.1166	2.1582	2.1582	11.1356	10.3216	10.3216	1.0924	1.0931	1.0931
H10	1.0967	2.1569	2.1569	2.7833	2.7833	4.2124	4.2124	5.2250	5.2250		1.7524	2.5095	3.0609	3.0609	2.5095	2.5585	3.1012	3.1012	2.5585	4.7380	4.4022	4.4022	4.7380	6.2031	5.4451	5.1535	6.2031	5.1535	5.4451
H11	1.0967	2.1569	2.1569	2.7833	2.7833	4.2124	4.2124	5.2250	5.2250	1.7524		3.0609	2.5095	2.5095	3.0609	3.1012	2.5585	2.5585	3.1012	4.4022	4.7380	4.7380	4.4022	6.2031	5.1535	5.4451	6.2031	5.4451	5.1535
H12	2.1570	1.0967	2.7839	2.1568	4.2124	2.7847	5.2345	4.2100	6.6240	2.5095	3.0609		1.7525	3.1015	2.5590	2.5098	3.0610	4.7397	4.4038	3.1010	2.5587	5.1177	5.4093	4.8906	4.7691	4.4332	7.3937	6.7844	7.0085
H13	2.1570	1.0967	2.7839	2.1568	4.2124	2.7847	5.2345	4.2100	6.6240	3.0609	2.5095	1.7525		2.5590	3.1015	3.0610	2.5098	4.4038	4.7397	2.5587	3.1010	5.4093	5.1177	4.8906	4.4332	4.7691	7.3937	7.0085	6.7844
H14	2.1570	2.7839	1.0967	4.2124	2.1568	5.2345	2.7847	6.6240	4.2100	3.0609	2.5095	3.1015	2.5590		1.7525	4.7397	4.4038	2.5098	3.0610	5.1177	5.4093	3.1010	2.5587	7.3937	6.7844	7.0085	4.8906	4.7691	4.4332
H15	2.1570	2.7839	1.0967	4.2124	2.1568	5.2345	2.7847	6.6240	4.2100	2.5095	3.0609	2.5590	3.1015	1.7525		4.4038	4.7397	3.0610	2.5098	5.4093	5.1177	2.5587	3.1010	7.3937	7.0085	6.7844	4.8906	4.4332	4.7691
H16	2.7838	2.1572	4.2126	1.0969	5.2330	2.1563	6.6283	2.7747	7.7458	2.5585	3.1012	2.5098	3.0610	4.7397	4.4038		1.7524	5.4088	5.1171	3.0588	2.5075	6.7504	6.9741	3.7791	3.1344	2.5950	8.7046	7.7120	7.9099
H17	2.7838	2.1572	4.2126	1.0969	5.2330	2.1563	6.6283	2.7747	7.7458	3.1012	2.5585	3.0610	2.5098	4.4038	4.7397	1.7524		5.1171	5.4088	2.5075	3.0588	6.9741	6.7504	3.7791	2.5950	3.1344	8.7046	7.9099	7.7120
H18	2.7838	4.2126	2.1572	5.2330	1.0969	6.6283	2.1563	7.7458	2.7747	3.1012	2.5585	4.7397	4.4038	2.5098	3.0610	5.4088	5.1171		1.7524	6.7504	6.9741	3.0588	2.5075	8.7046	7.7120	7.9099	3.7791	3.1344	2.5950
H19	2.7838	4.2126	2.1572	5.2330	1.0969	6.6283	2.1563	7.7458	2.7747	2.5585	3.1012	4.4038	4.7397	3.0610	2.5098	5.1171	5.4088	1.7524		6.9741	6.7504	2.5075	3.0588	8.7046	7.9099	7.7120	3.7791	2.5950	3.1344
H20	4.2116	2.7831	5.2333	2.1552	6.6273	1.0957	7.7546	2.1582	9.1166	4.7380	4.4022	3.1010	2.5587	5.1177	5.4093	3.0588	2.5075	6.7504	6.9741		1.7514	7.8737	7.6765	2.5019	2.5224	3.0743	9.9248	9.4113	9.2457
H21	4.2116	2.7831	5.2333	2.1552	6.6273	1.0957	7.7546	2.1582	9.1166	4.4022	4.7380	2.5587	3.1010	5.4093	5.1177	2.5075	3.0588	6.9741	6.7504	1.7514		7.6765	7.8737	2.5019	3.0743	2.5224	9.9248	9.2457	9.4113
H22	4.2116	5.2333	2.7831	6.6273	2.1552	7.7546	1.0957	9.1166	2.1582	4.4022	4.7380	5.1177	5.4093	3.1010	2.5587	6.7504	6.9741	3.0588	2.5075	7.8737	7.6765		1.7514	9.9248	9.4113	9.2457	2.5019	2.5224	3.0743
H23	4.2116	5.2333	2.7831	6.6273	2.1552	7.7546	1.0957	9.1166	2.1582	4.7380	4.4022	5.4093	5.1177	2.5587	3.1010	6.9741	6.7504	2.5075	3.0588	7.6765	7.8737	1.7514		9.9248	9.2457	9.4113	2.5019	3.0743	2.5224
H24	6.0390	4.7343	7.2910	3.5036	8.5881	2.1814	9.8493	1.0924	11.1356	6.2031	6.2031	4.8906	4.8906	7.3937	7.3937	3.7791	3.7791	8.7046	8.7046	2.5019	2.5019	9.9248	9.9248		1.7641	1.7641	12.0162	11.2678	11.2678
H25	5.2694	4.2455	6.6630	2.8184	7.7896	2.1767	9.1578	1.0931	10.3216	5.4451	5.1535	4.7691	4.4332	6.7844	7.0085	3.1344	2.5950	7.7120	7.9099	2.5224	3.0743	9.4113	9.2457	1.7641		1.7636	11.2678	10.4568	10.3070
H26	5.2694	4.2455	6.6630	2.8184	7.7896	2.1767	9.1578	1.0931	10.3216	5.1535	5.4451	4.4332	4.7691	7.0085	6.7844	2.5950	3.1344	7.9099	7.7120	3.0743	2.5224	9.2457	9.4113	1.7641	1.7636		11.2678	10.3070	10.4568
H27	6.0390	7.2910	4.7343	8.5881	3.5036	9.8493	2.1814	11.1356	1.0924	6.2031	6.2031	7.3937	7.3937	4.8906	4.8906	8.7046	8.7046	3.7791	3.7791	9.9248	9.9248	2.5019	2.5019	12.0162	11.2678	11.2678		1.7641	1.7641
H28	5.2694	6.6630	4.2455	7.7896	2.8184	9.1578	2.1767	10.3216	1.0931	5.1535	5.4451	6.7844	7.0085	4.7691	4.4332	7.7120	7.9099	3.1344	2.5950	9.4113	9.2457	2.5224	3.0743	11.2678	10.4568	10.3070	1.7641		1.7636
H29	5.2694	6.6630	4.2455	7.7896	2.8184	9.1578	2.1767	10.3216	1.0931	5.4451	5.1535	7.0085	6.7844	4.4332	4.7691	7.9099	7.7120	2.5950	3.1344	9.2457	9.4113	3.0743	2.5224	11.2678	10.3070	10.4568	1.7641	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.422		C1	C2	H12	109.276
C1	C2	H13	109.276		C1	C3	C5	113.422
C1	C3	H14	109.276		C1	C3	H15	109.276
C2	C1	C3	113.439		C2	C1	H10	109.270
C2	C1	H11	109.270		C2	C4	C6	113.499
C2	C4	H16	109.299		C2	C4	H17	109.299
C3	C1	H10	109.270		C3	C1	H11	109.270
C3	C5	C7	113.499		C3	C5	H18	109.299
C3	C5	H19	109.299		C4	C2	H12	109.270
C4	C2	H13	109.270		C4	C6	C8	113.062
C4	C6	H20	109.203		C4	C6	H21	109.203
C5	C3	H14	109.270		C5	C3	H15	109.270
C5	C7	C9	113.062		C5	C7	H22	109.203
C5	C7	H23	109.203		C6	C4	H16	109.218
C6	C4	H17	109.218		C6	C8	H24	111.557
C6	C8	H25	111.129		C6	C8	H26	111.129
C7	C5	H14	96.623		C7	C5	H15	96.623
C7	C9	H27	111.557		C7	C9	H28	111.129
C7	C9	H29	111.129		C8	C6	H20	109.515
C8	C6	H21	109.515		C9	C7	H22	109.515
C9	C7	H23	109.515		H10	C1	H11	106.056
H12	C2	H13	106.063		H14	C3	H15	106.063
H16	C4	H17	106.039		H18	C5	H19	106.039
H20	C6	H21	106.106		H22	C7	H23	106.106
H24	C8	H25	107.647		H24	C8	H26	107.647
H25	C8	H26	107.542		H27	C9	H28	107.647
H27	C9	H29	107.647		H28	C9	H29	107.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.403
2	C	-0.403
3	C	-0.403
4	C	-0.401
5	C	-0.401
6	C	-0.404
7	C	-0.404
8	C	-0.624
9	C	-0.624
10	H	0.202
11	H	0.202
12	H	0.202
13	H	0.202
14	H	0.202
15	H	0.202
16	H	0.200
17	H	0.200
18	H	0.200
19	H	0.200
20	H	0.202
21	H	0.202
22	H	0.202
23	H	0.202
24	H	0.211
25	H	0.206
26	H	0.206
27	H	0.211
28	H	0.206
29	H	0.206

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	-0.081	0.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -61.470 0.000 0.000 y 0.000 -64.880 0.000 z 0.000 0.000 -63.853

Traceless   x y z x 2.897 0.000 0.000 y 0.000 -2.219 0.000 z 0.000 0.000 -0.678

Polar 3z2-r2 -1.356 x2-y2 3.411 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	13.236	0.000	0.000
y	0.000	19.310	0.000
z	0.000	0.000	13.968

<r²> (average value of r²) Ų

<r2>	942.233
(<r2>)1/2	30.696