CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-27.716956
Energy at 298.15K	-27.727822
HF Energy	-27.716956
Nuclear repulsion energy	76.951540

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3218	2936	0.00	161.83	0.67	0.80
2	A_g	3143	2868	0.00	456.42	0.03	0.06
3	A_g	3125	2851	0.00	36.99	0.30	0.46
4	A_g	1642	1498	0.00	5.51	0.74	0.85
5	A_g	1634	1491	0.00	49.35	0.72	0.84
6	A_g	1550	1415	0.00	1.83	0.31	0.48
7	A_g	1526	1392	0.00	0.60	0.66	0.80
8	A_g	1270	1159	0.00	6.36	0.31	0.48
9	A_g	1148	1047	0.00	22.21	0.57	0.73
10	A_g	898	819	0.00	19.73	0.27	0.43
11	A_g	450	410	0.00	4.62	0.16	0.27
12	A_u	3225	2943	249.94	0.00	0.62	0.77
13	A_u	3184	2905	12.98	0.00	0.75	0.86
14	A_u	1637	1494	14.77	0.00	0.74	0.85
15	A_u	1399	1276	0.23	0.00	0.00	0.00
16	A_u	1043	952	0.86	0.00	0.00	0.00
17	A_u	796	726	2.73	0.00	0.00	0.00
18	A_u	228	208	0.00	0.00	0.00	0.00
19	A_u	118	107	0.01	0.00	0.00	0.00
20	B_g	3215	2933	0.00	75.76	0.75	0.86
21	B_g	3162	2886	0.00	198.75	0.75	0.86
22	B_g	1636	1493	0.00	29.25	0.75	0.86
23	B_g	1436	1310	0.00	25.91	0.75	0.86
24	B_g	1327	1210	0.00	1.16	0.75	0.86
25	B_g	885	807	0.00	0.56	0.75	0.86
26	B_g	260	237	0.00	0.02	0.75	0.86
27	B_u	3219	2938	167.13	0.00	0.75	0.86
28	B_u	3137	2863	58.50	0.00	0.00	0.00
29	B_u	3130	2856	150.19	0.00	0.75	0.86
30	B_u	1652	1508	8.78	0.00	0.75	0.86
31	B_u	1633	1490	3.38	0.00	0.75	0.86
32	B_u	1553	1417	8.04	0.00	0.00	0.00
33	B_u	1451	1324	2.10	0.00	0.00	0.00
34	B_u	1095	999	0.95	0.00	0.00	0.00
35	B_u	1058	965	5.46	0.00	0.00	0.00
36	B_u	276	252	0.02	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30677.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 27993.5 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 HF/CEP-121G

A	B	C
0.78186	0.11916	0.11189

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	0.644	0.000
C2	0.426	-0.644	0.000
C3	0.426	1.929	0.000
C4	-0.426	-1.929	0.000
H5	-1.078	0.642	0.873
H6	-1.078	0.642	-0.873
H7	1.078	-0.642	0.873
H8	1.078	-0.642	-0.873
H9	-0.202	2.817	0.000
H10	1.066	1.974	0.879
H11	1.066	1.974	-0.879
H12	0.202	-2.817	0.000
H13	-1.066	-1.974	0.879
H14	-1.066	-1.974	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5433	1.5417	2.5727	1.0897	1.0897	2.1621	2.1621	2.1851	2.1831	2.1831	3.5174	2.8345	2.8345
C2	1.5433		2.5727	1.5417	2.1621	2.1621	1.0897	1.0897	3.5174	2.8345	2.8345	2.1851	2.1831	2.1831
C3	1.5417	2.5727		3.9509	2.1635	2.1635	2.7920	2.7920	1.0875	1.0882	1.0882	4.7516	4.2697	4.2697
C4	2.5727	1.5417	3.9509		2.7920	2.7920	2.1635	2.1635	4.7516	4.2697	4.2697	1.0875	1.0882	1.0882
H5	1.0897	2.1621	2.1635	2.7920		1.7454	2.5092	3.0566	2.5027	2.5242	3.0724	3.7899	2.6155	3.1479
H6	1.0897	2.1621	2.1635	2.7920	1.7454		3.0566	2.5092	2.5027	3.0724	2.5242	3.7899	3.1479	2.6155
H7	2.1621	1.0897	2.7920	2.1635	2.5092	3.0566		1.7454	3.7899	2.6155	3.1479	2.5027	2.5242	3.0724
H8	2.1621	1.0897	2.7920	2.1635	3.0566	2.5092	1.7454		3.7899	3.1479	2.6155	2.5027	3.0724	2.5242
H9	2.1851	3.5174	1.0875	4.7516	2.5027	2.5027	3.7899	3.7899		1.7579	1.7579	5.6490	4.9472	4.9472
H10	2.1831	2.8345	1.0882	4.2697	2.5242	3.0724	2.6155	3.1479	1.7579		1.7578	4.9472	4.4865	4.8186
H11	2.1831	2.8345	1.0882	4.2697	3.0724	2.5242	3.1479	2.6155	1.7579	1.7578		4.9472	4.8186	4.4865
H12	3.5174	2.1851	4.7516	1.0875	3.7899	3.7899	2.5027	2.5027	5.6490	4.9472	4.9472		1.7579	1.7579
H13	2.8345	2.1831	4.2697	1.0882	2.6155	3.1479	2.5242	3.0724	4.9472	4.4865	4.8186	1.7579		1.7578
H14	2.8345	2.1831	4.2697	1.0882	3.1479	2.6155	3.0724	2.5242	4.9472	4.8186	4.4865	1.7579	1.7578

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.015	C1	C2	H7	109.186
C1	C2	H8	109.186	C1	C3	H9	111.248
C1	C3	H11	111.049	C1	C3	H12	30.814
C2	C1	C3	113.015	C2	C1	H5	109.186
C2	C1	H6	109.186	C2	C4	H10	17.252
C2	C4	H13	111.049	C2	C4	H14	111.049
C3	C1	H5	109.408	C3	C1	H6	109.408
C4	C2	H7	109.408	C4	C2	H8	109.408
H5	C1	H6	106.423	H7	C2	H8	106.423
H9	C3	H11	107.799	H9	C3	H12	142.062
H10	C4	H13	94.411	H10	C4	H14	114.169
H11	C3	H12	93.952	H13	C4	H14	107.738

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	-0.191
3	C	-0.456
4	C	-0.456
5	H	0.116
6	H	0.116
7	H	0.116
8	H	0.116
9	H	0.144
10	H	0.135
11	H	0.135
12	H	0.144
13	H	0.135
14	H	0.135

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	-29.053	-0.397	0.000
y	-0.397	-29.366	0.000
z	0.000	0.000	-28.232

Traceless
	x	y	z
x	-0.254	-0.397	0.000
y	-0.397	-0.724	0.000
z	0.000	0.000	0.978

Polar
3z²-r²	1.956
x²-y²	0.313
xy	-0.397
xz	0.000
yz	0.000

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

	x	y	z
x	6.475	0.140	0.000
y	0.140	7.408	0.000
z	0.000	0.000	6.349

<r²> (average value of r²) Å²

<r²>	102.541
(<r²>)^1/2	10.126

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-27.715461
Energy at 298.15K
Nuclear repulsion energy	77.919502

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3235	2952	82.75	60.16	0.74	0.85
2	A	3215	2934	0.15	139.75	0.64	0.78
3	A	3176	2898	46.15	177.37	0.41	0.58
4	A	3146	2870	0.02	432.80	0.06	0.12
5	A	3131	2857	80.67	38.47	0.41	0.58
6	A	1649	1505	0.39	4.97	0.75	0.86
7	A	1645	1501	6.15	3.17	0.70	0.82
8	A	1630	1487	0.45	29.36	0.73	0.85
9	A	1555	1419	4.84	1.37	0.37	0.54
10	A	1505	1373	0.48	2.65	0.69	0.82
11	A	1422	1297	0.51	18.27	0.72	0.84
12	A	1310	1195	0.12	0.75	0.09	0.17
13	A	1175	1072	0.17	9.75	0.59	0.74
14	A	1081	986	0.44	4.87	0.18	0.31
15	A	896	818	0.28	7.99	0.19	0.31
16	A	849	774	1.25	12.62	0.12	0.22
17	A	336	307	0.01	0.80	0.04	0.07
18	A	269	246	0.03	0.10	0.17	0.29
19	A	112	102	0.01	0.05	0.69	0.82
20	B	3225	2943	147.84	7.61	0.75	0.86
21	B	3218	2936	161.03	1.20	0.75	0.86
22	B	3180	2902	35.26	54.68	0.75	0.86
23	B	3136	2861	47.03	13.15	0.75	0.86
24	B	3126	2853	43.46	23.19	0.75	0.86
25	B	1646	1502	13.77	1.49	0.75	0.86
26	B	1638	1495	5.55	10.77	0.75	0.86
27	B	1631	1488	2.00	32.00	0.75	0.86
28	B	1553	1417	7.46	0.78	0.75	0.86
29	B	1509	1377	2.34	0.49	0.75	0.86
30	B	1398	1276	0.21	5.56	0.75	0.86
31	B	1260	1149	2.32	3.03	0.75	0.86
32	B	1055	963	2.03	0.12	0.75	0.86
33	B	1031	941	2.43	12.79	0.75	0.86
34	B	818	746	3.31	0.35	0.75	0.86
35	B	462	422	0.22	0.22	0.75	0.86
36	B	216	197	0.03	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30717.2 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 28029.4 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 HF/CEP-121G

A	B	C
0.78186	0.11916	0.11189

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)