CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-237.029117
Energy at 298.15K	-237.044209
Nuclear repulsion energy	242.582680

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2994	0.00
2	A_g	3036	2920	0.00
3	A_g	3021	2907	0.00
4	A_g	3006	2892	0.00
5	A_g	1554	1495	0.00
6	A_g	1540	1481	0.00
7	A_g	1533	1475	0.00
8	A_g	1459	1404	0.00
9	A_g	1414	1360	0.00
10	A_g	1379	1327	0.00
11	A_g	1180	1135	0.00
12	A_g	1088	1047	0.00
13	A_g	1023	984	0.00
14	A_g	925	890	0.00
15	A_g	371	357	0.00
16	A_g	301	289	0.00
17	A_u	3110	2992	154.48
18	A_u	3074	2957	79.63
19	A_u	3041	2925	0.01
20	A_u	1545	1486	15.11
21	A_u	1357	1306	0.68
22	A_u	1285	1236	0.03
23	A_u	1046	1006	0.72
24	A_u	837	805	1.99
25	A_u	755	726	6.14
26	A_u	251	242	0.00
27	A_u	100	96	0.00
28	A_u	71	68	0.01
29	B_g	3109	2990	0.00
30	B_g	3058	2942	0.00
31	B_g	3029	2914	0.00
32	B_g	1545	1487	0.00
33	B_g	1353	1301	0.00
34	B_g	1334	1283	0.00
35	B_g	1242	1195	0.00
36	B_g	939	903	0.00
37	B_g	772	743	0.00
38	B_g	241	232	0.00
39	B_g	146	140	0.00
40	B_u	3112	2994	96.87
41	B_u	3035	2920	82.48
42	B_u	3026	2911	121.84
43	B_u	3009	2895	9.08
44	B_u	1561	1502	8.52
45	B_u	1545	1487	3.58
46	B_u	1534	1476	0.65
47	B_u	1457	1402	5.88
48	B_u	1414	1360	3.24
49	B_u	1318	1267	1.11
50	B_u	1103	1061	9.19
51	B_u	1068	1028	0.56
52	B_u	901	866	3.29
53	B_u	474	456	0.13
54	B_u	134	129	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41934.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40340.8 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/6-31G

A	B	C
0.48355	0.03735	0.03606

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.401	2.920	0.000
C2	-1.401	-2.920	0.000
C3	0.000	0.770	0.000
C4	0.000	-0.770	0.000
C5	-1.413	-1.383	0.000
C6	1.413	1.383	0.000
H7	-2.419	-3.329	0.000
H8	2.419	3.329	0.000
H9	0.884	3.310	0.886
H10	0.884	3.310	-0.886
H11	-0.884	-3.310	-0.886
H12	-0.884	-3.310	0.886
H13	1.964	1.020	-0.880
H14	1.964	1.020	0.880
H15	-1.964	-1.020	-0.880
H16	-1.964	-1.020	0.880
H17	-0.552	1.133	0.881
H18	-0.552	1.133	-0.881
H19	0.552	-1.133	-0.881
H20	0.552	-1.133	0.881

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		6.4785	2.5670	3.9473	5.1419	1.5373	7.3245	1.0963	1.0973	1.0973	6.6949	6.6949	2.1686	2.1686	5.2559	5.2559	2.7900	2.7900	4.2345	4.2345
C2	6.4785		3.9473	2.5670	1.5373	5.1419	1.0963	7.3245	6.6949	6.6949	1.0973	1.0973	5.2559	5.2559	2.1686	2.1686	4.2345	4.2345	2.7900	2.7900
C3	2.5670	3.9473		1.5394	2.5749	1.5400	4.7592	3.5214	2.8315	2.8315	4.2670	4.2670	2.1664	2.1664	2.7987	2.7987	1.1011	1.1011	2.1685	2.1685
C4	3.9473	2.5670	1.5394		1.5400	2.5749	3.5214	4.7592	4.2670	4.2670	2.8315	2.8315	2.7987	2.7987	2.1664	2.1664	2.1685	2.1685	1.1011	1.1011
C5	5.1419	1.5373	2.5749	1.5400		3.9539	2.1906	6.0732	5.2991	5.2991	2.1854	2.1854	4.2366	4.2366	1.0999	1.0999	2.8017	2.8017	2.1673	2.1673
C6	1.5373	5.1419	1.5400	2.5749	3.9539		6.0732	2.1906	2.1854	2.1854	5.2991	5.2991	1.0999	1.0999	4.2366	4.2366	2.1673	2.1673	2.8017	2.8017
H7	7.3245	1.0963	4.7592	3.5214	2.1906	6.0732		8.2299	7.4675	7.4675	1.7724	1.7724	6.2365	6.2365	2.5126	2.5126	4.9167	4.9167	3.7975	3.7975
H8	1.0963	7.3245	3.5214	4.7592	6.0732	2.1906	8.2299		1.7724	1.7724	7.4675	7.4675	2.5126	2.5126	6.2365	6.2365	3.7975	3.7975	4.9167	4.9167
H9	1.0973	6.6949	2.8315	4.2670	5.2991	2.1854	7.4675	1.7724		1.7713	7.0767	6.8515	3.0867	2.5321	5.4745	5.1821	2.6072	3.1491	4.7930	4.4557
H10	1.0973	6.6949	2.8315	4.2670	5.2991	2.1854	7.4675	1.7724	1.7713		6.8515	7.0767	2.5321	3.0867	5.1821	5.4745	3.1491	2.6072	4.4557	4.7930
H11	6.6949	1.0973	4.2670	2.8315	2.1854	5.2991	1.7724	7.4675	7.0767	6.8515		1.7713	5.1821	5.4745	2.5321	3.0867	4.7930	4.4557	2.6072	3.1491
H12	6.6949	1.0973	4.2670	2.8315	2.1854	5.2991	1.7724	7.4675	6.8515	7.0767	1.7713		5.4745	5.1821	3.0867	2.5321	4.4557	4.7930	3.1491	2.6072
H13	2.1686	5.2559	2.1664	2.7987	4.2366	1.0999	6.2365	2.5126	3.0867	2.5321	5.1821	5.4745		1.7592	4.4259	4.7627	3.0726	2.5185	2.5749	3.1191
H14	2.1686	5.2559	2.1664	2.7987	4.2366	1.0999	6.2365	2.5126	2.5321	3.0867	5.4745	5.1821	1.7592		4.7627	4.4259	2.5185	3.0726	3.1191	2.5749
H15	5.2559	2.1686	2.7987	2.1664	1.0999	4.2366	2.5126	6.2365	5.4745	5.1821	2.5321	3.0867	4.4259	4.7627		1.7592	3.1191	2.5749	2.5185	3.0726
H16	5.2559	2.1686	2.7987	2.1664	1.0999	4.2366	2.5126	6.2365	5.1821	5.4745	3.0867	2.5321	4.7627	4.4259	1.7592		2.5749	3.1191	3.0726	2.5185
H17	2.7900	4.2345	1.1011	2.1685	2.8017	2.1673	4.9167	3.7975	2.6072	3.1491	4.7930	4.4557	3.0726	2.5185	3.1191	2.5749		1.7612	3.0756	2.5214
H18	2.7900	4.2345	1.1011	2.1685	2.8017	2.1673	4.9167	3.7975	3.1491	2.6072	4.4557	4.7930	2.5185	3.0726	2.5749	3.1191	1.7612		2.5214	3.0756
H19	4.2345	2.7900	2.1685	1.1011	2.1673	2.8017	3.7975	4.9167	4.7930	4.4557	2.6072	3.1491	2.5749	3.1191	2.5185	3.0726	3.0756	2.5214		1.7612
H20	4.2345	2.7900	2.1685	1.1011	2.1673	2.8017	3.7975	4.9167	4.4557	4.7930	3.1491	2.6072	3.1191	2.5749	3.0726	2.5185	2.5214	3.0756	1.7612

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.061	C1	C6	H13	109.514
C1	C6	H14	109.514	C2	C5	C4	113.061
C2	C5	H15	109.514	C2	C5	H16	109.514
C3	C4	C5	113.474	C3	C4	H19	109.292
C3	C4	H20	109.292	C3	C6	H13	109.161
C3	C6	H14	109.161	C4	C3	C6	113.474
C4	C3	H17	109.292	C4	C3	H18	109.292
C4	C5	H15	109.161	C4	C5	H16	109.161
C5	C2	H7	111.466	C5	C2	H11	110.993
C5	C2	H12	110.993	C5	C4	H19	109.157
C5	C4	H20	109.157	C6	C1	H8	111.466
C6	C1	H9	110.993	C6	C1	H10	110.993
C6	C3	H17	109.157	C6	C3	H18	109.157
H7	C2	H11	107.796	H7	C2	H12	107.796
H8	C1	H9	107.796	H8	C1	H10	107.796
H9	C1	H10	107.628	H11	C2	H12	107.628
H13	C6	H14	106.199	H15	C5	H16	106.199
H17	C3	H18	106.214	H19	C4	H20	106.214

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.405
3	C	-0.231
4	C	-0.231
5	C	-0.237
6	C	-0.237
7	H	0.129
8	H	0.129
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.119
18	H	0.119
19	H	0.119
20	H	0.119

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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.735	-0.027	0.000
y	-0.027	-42.423	0.000
z	0.000	0.000	-41.088

Traceless
	x	y	z
x	0.020	-0.027	0.000
y	-0.027	-1.012	0.000
z	0.000	0.000	0.991

Polar
3z²-r²	1.983
x²-y²	0.688
xy	-0.027
xz	0.000
yz	0.000

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

	x	y	z
x	9.482	1.106	0.000
y	1.106	10.757	0.000
z	0.000	0.000	8.684

<r²> (average value of r²) Å²

<r²>	322.088
(<r²>)^1/2	17.947

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYP/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Hexane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)