CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-235.806184
Energy at 298.15K	-235.821298
Nuclear repulsion energy	242.493558

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3110	3000	0.00
2	A_g	3045	2938	0.00
3	A_g	3041	2934	0.00
4	A_g	3025	2919	0.00
5	A_g	1572	1517	0.00
6	A_g	1554	1499	0.00
7	A_g	1545	1491	0.00
8	A_g	1461	1409	0.00
9	A_g	1401	1352	0.00
10	A_g	1376	1328	0.00
11	A_g	1173	1132	0.00
12	A_g	1055	1018	0.00
13	A_g	990	955	0.00
14	A_g	919	887	0.00
15	A_g	367	354	0.00
16	A_g	299	289	0.00
17	A_u	3113	3004	142.79
18	A_u	3088	2980	22.42
19	A_u	3058	2951	0.07
20	A_u	1568	1513	16.08
21	A_u	1376	1328	0.63
22	A_u	1293	1248	0.10
23	A_u	1062	1025	1.11
24	A_u	835	806	2.41
25	A_u	748	722	7.78
26	A_u	256	247	0.00
27	A_u	105	101	0.00
28	A_u	72	70	0.00
29	B_g	3110	3001	0.00
30	B_g	3074	2966	0.00
31	B_g	3047	2940	0.00
32	B_g	1568	1513	0.00
33	B_g	1372	1324	0.00
34	B_g	1350	1302	0.00
35	B_g	1236	1192	0.00
36	B_g	944	911	0.00
37	B_g	767	740	0.00
38	B_g	245	236	0.00
39	B_g	149	144	0.00
40	B_u	3109	3000	75.84
41	B_u	3046	2939	118.51
42	B_u	3043	2936	25.44
43	B_u	3029	2923	4.34
44	B_u	1575	1519	12.57
45	B_u	1563	1508	2.00
46	B_u	1545	1491	0.29
47	B_u	1460	1408	8.34
48	B_u	1404	1355	3.02
49	B_u	1319	1272	0.11
50	B_u	1098	1059	14.26
51	B_u	1036	1000	0.13
52	B_u	883	852	3.35
53	B_u	473	456	0.16
54	B_u	135	130	0.04

Unscaled Zero Point Vibrational Energy (zpe) 42041.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 40565.9 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 B3LYP/3-21G

A	B	C
0.47821	0.03743	0.03613

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.409	2.914	0.000
C2	-1.409	-2.914	0.000
C3	0.000	0.772	0.000
C4	0.000	-0.772	0.000
C5	-1.425	-1.370	0.000
C6	1.425	1.370	0.000
H7	-2.427	-3.321	0.000
H8	2.427	3.321	0.000
H9	0.888	3.292	0.888
H10	0.888	3.292	-0.888
H11	-0.888	-3.292	-0.888
H12	-0.888	-3.292	0.888
H13	1.966	1.008	-0.884
H14	1.966	1.008	0.884
H15	-1.966	-1.008	-0.884
H16	-1.966	-1.008	0.884
H17	-0.543	1.134	0.884
H18	-0.543	1.134	-0.884
H19	0.543	-1.134	-0.884
H20	0.543	-1.134	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.4743	2.5641	3.9467	5.1369	1.5444	7.3205	1.0957	1.0964	1.0964	6.6774	6.6774	2.1741	2.1741	5.2494	5.2494	2.7857	2.7857	4.2339	4.2339
C2	6.4743		3.9467	2.5641	1.5444	5.1369	1.0957	7.3205	6.6774	6.6774	1.0964	1.0964	5.2494	5.2494	2.1741	2.1741	4.2339	4.2339	2.7857	2.7857
C3	2.5641	3.9467		1.5444	2.5728	1.5452	4.7583	3.5191	2.8155	2.8155	4.2540	4.2540	2.1685	2.1685	2.7955	2.7955	1.0991	1.0991	2.1707	2.1707
C4	3.9467	2.5641	1.5444		1.5452	2.5728	3.5191	4.7583	4.2540	4.2540	2.8155	2.8155	2.7955	2.7955	2.1685	2.1685	2.1707	2.1707	1.0991	1.0991
C5	5.1369	1.5444	2.5728	1.5452		3.9534	2.1929	6.0694	5.2797	5.2797	2.1842	2.1842	4.2349	4.2349	1.0979	1.0979	2.7988	2.7988	2.1700	2.1700
C6	1.5444	5.1369	1.5452	2.5728	3.9534		6.0694	2.1929	2.1842	2.1842	5.2797	5.2797	1.0979	1.0979	4.2349	4.2349	2.1700	2.1700	2.7988	2.7988
H7	7.3205	1.0957	4.7583	3.5191	2.1929	6.0694		8.2258	7.4503	7.4503	1.7765	1.7765	6.2301	6.2301	2.5186	2.5186	4.9174	4.9174	3.7920	3.7920
H8	1.0957	7.3205	3.5191	4.7583	6.0694	2.1929	8.2258		1.7765	1.7765	7.4503	7.4503	2.5186	2.5186	6.2301	6.2301	3.7920	3.7920	4.9174	4.9174
H9	1.0964	6.6774	2.8155	4.2540	5.2797	2.1842	7.4503	1.7765		1.7751	7.0471	6.8199	3.0853	2.5262	5.4566	5.1611	2.5891	3.1374	4.7807	4.4401
H10	1.0964	6.6774	2.8155	4.2540	5.2797	2.1842	7.4503	1.7765	1.7751		6.8199	7.0471	2.5262	3.0853	5.1611	5.4566	3.1374	2.5891	4.4401	4.7807
H11	6.6774	1.0964	4.2540	2.8155	2.1842	5.2797	1.7765	7.4503	7.0471	6.8199		1.7751	5.1611	5.4566	2.5262	3.0853	4.7807	4.4401	2.5891	3.1374
H12	6.6774	1.0964	4.2540	2.8155	2.1842	5.2797	1.7765	7.4503	6.8199	7.0471	1.7751		5.4566	5.1611	3.0853	2.5262	4.4401	4.7807	3.1374	2.5891
H13	2.1741	5.2494	2.1685	2.7955	4.2349	1.0979	6.2301	2.5186	3.0853	2.5262	5.1611	5.4566		1.7675	4.4188	4.7592	3.0720	2.5120	2.5720	3.1212
H14	2.1741	5.2494	2.1685	2.7955	4.2349	1.0979	6.2301	2.5186	2.5262	3.0853	5.4566	5.1611	1.7675		4.7592	4.4188	2.5120	3.0720	3.1212	2.5720
H15	5.2494	2.1741	2.7955	2.1685	1.0979	4.2349	2.5186	6.2301	5.4566	5.1611	2.5262	3.0853	4.4188	4.7592		1.7675	3.1212	2.5720	2.5120	3.0720
H16	5.2494	2.1741	2.7955	2.1685	1.0979	4.2349	2.5186	6.2301	5.1611	5.4566	3.0853	2.5262	4.7592	4.4188	1.7675		2.5720	3.1212	3.0720	2.5120
H17	2.7857	4.2339	1.0991	2.1707	2.7988	2.1700	4.9174	3.7920	2.5891	3.1374	4.7807	4.4401	3.0720	2.5120	3.1212	2.5720		1.7690	3.0748	2.5150
H18	2.7857	4.2339	1.0991	2.1707	2.7988	2.1700	4.9174	3.7920	3.1374	2.5891	4.4401	4.7807	2.5120	3.0720	2.5720	3.1212	1.7690		2.5150	3.0748
H19	4.2339	2.7857	2.1707	1.0991	2.1700	2.7988	3.7920	4.9174	4.7807	4.4401	2.5891	3.1374	2.5720	3.1212	2.5120	3.0720	3.0748	2.5150		1.7690
H20	4.2339	2.7857	2.1707	1.0991	2.1700	2.7988	3.7920	4.9174	4.4401	4.7807	3.1374	2.5891	3.1212	2.5720	3.0720	2.5120	2.5150	3.0748	1.7690

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.181	C1	C6	H13	109.577
C1	C6	H14	109.577	C2	C5	C4	112.181
C2	C5	H15	109.577	C2	C5	H16	109.577
C3	C4	C5	112.762	C3	C4	H19	109.243
C3	C4	H20	109.243	C3	C6	H13	109.086
C3	C6	H14	109.086	C4	C3	C6	112.762
C4	C3	H17	109.243	C4	C3	H18	109.243
C4	C5	H15	109.086	C4	C5	H16	109.086
C5	C2	H7	111.188	C5	C2	H11	110.455
C5	C2	H12	110.455	C5	C4	H19	109.131
C5	C4	H20	109.131	C6	C1	H8	111.188
C6	C1	H9	110.455	C6	C1	H10	110.455
C6	C3	H17	109.131	C6	C3	H18	109.131
H7	C2	H11	108.271	H7	C2	H12	108.271
H8	C1	H9	108.271	H8	C1	H10	108.271
H9	C1	H10	108.101	H11	C2	H12	108.101
H13	C6	H14	107.204	H15	C5	H16	107.204
H17	C3	H18	107.176	H19	C4	H20	107.176

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.551	-0.348
2	C	-0.551	-0.366
3	C	-0.356	-0.112
4	C	-0.356	-0.155
5	C	-0.377	0.155
6	C	-0.377	0.110
7	H	0.185	0.090
8	H	0.185	0.089
9	H	0.185	0.089
10	H	0.185	0.089
11	H	0.185	0.092
12	H	0.185	0.092
13	H	0.184	0.003
14	H	0.184	0.003
15	H	0.184	-0.008
16	H	0.184	-0.008
17	H	0.181	0.043
18	H	0.181	0.043
19	H	0.181	0.050
20	H	0.181	0.050

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	0.000	0.000
CHELPG
AIM
ESP	-0.006	0.002	0.000	0.006

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.681	-0.047	0.000
y	-0.047	-42.316	0.000
z	0.000	0.000	-41.011

Traceless
	x	y	z
x	-0.018	-0.047	0.000
y	-0.047	-0.970	0.000
z	0.000	0.000	0.987

Polar
3z²-r²	1.975
x²-y²	0.635
xy	-0.047
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.062	1.151	0.000
y	1.151	10.379	0.000
z	0.000	0.000	8.246

<r²> (average value of r²) Å²

<r²>	321.418
(<r²>)^1/2	17.928

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYP/3-21G

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)