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-31G*

	hartrees
Energy at 0K	-27.773652
Energy at 298.15K	-27.784472
HF Energy	-27.773652
Nuclear repulsion energy	76.920042

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-31G*

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	3270	2936	0.00	145.86	0.70	0.82
2	A_g	3216	2888	0.00	459.05	0.03	0.07
3	A_g	3200	2873	0.00	32.30	0.39	0.56
4	A_g	1633	1467	0.00	5.13	0.60	0.75
5	A_g	1615	1450	0.00	41.36	0.69	0.82
6	A_g	1560	1401	0.00	4.00	0.11	0.20
7	A_g	1523	1367	0.00	3.03	0.21	0.35
8	A_g	1260	1131	0.00	11.32	0.40	0.57
9	A_g	1136	1020	0.00	19.06	0.60	0.75
10	A_g	898	807	0.00	17.58	0.25	0.40
11	A_g	445	400	0.00	3.18	0.26	0.42
12	A_u	3281	2947	297.67	0.00	0.56	0.72
13	A_u	3246	2915	11.50	0.00	0.75	0.86
14	A_u	1626	1460	11.26	0.00	0.73	0.85
15	A_u	1394	1252	0.27	0.00	0.00	0.00
16	A_u	1027	922	0.59	0.00	0.00	0.00
17	A_u	766	688	1.78	0.00	0.00	0.00
18	A_u	239	214	0.00	0.00	0.00	0.00
19	A_u	129	115	0.01	0.00	0.00	0.00
20	B_g	3271	2937	0.00	63.50	0.75	0.86
21	B_g	3227	2898	0.00	172.11	0.75	0.86
22	B_g	1625	1459	0.00	27.53	0.75	0.86
23	B_g	1439	1292	0.00	26.54	0.75	0.86
24	B_g	1296	1164	0.00	3.02	0.75	0.86
25	B_g	852	765	0.00	0.66	0.75	0.86
26	B_g	275	247	0.00	0.11	0.75	0.86
27	B_u	3272	2938	187.05	0.00	0.75	0.86
28	B_u	3209	2882	54.89	0.00	0.75	0.86
29	B_u	3205	2878	165.73	0.00	0.75	0.86
30	B_u	1636	1469	4.58	0.00	0.00	0.00
31	B_u	1618	1453	1.06	0.00	0.75	0.86
32	B_u	1547	1389	1.21	0.00	0.00	0.00
33	B_u	1427	1282	7.89	0.00	0.75	0.86
34	B_u	1091	980	0.06	0.00	0.00	0.00
35	B_u	1042	936	3.27	0.00	0.00	0.00
36	B_u	272	245	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30883.3 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 27733.2 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-31G*

A	B	C
0.77680	0.11975	0.11238

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.641	0.000
C2	0.427	-0.641	0.000
C3	0.427	1.923	0.000
C4	-0.427	-1.923	0.000
H5	-1.081	0.640	0.876
H6	-1.081	0.640	-0.876
H7	1.081	-0.640	0.876
H8	1.081	-0.640	-0.876
H9	-0.201	2.817	0.000
H10	1.070	1.966	0.883
H11	1.070	1.966	-0.883
H12	0.201	-2.817	0.000
H13	-1.070	-1.966	0.883
H14	-1.070	-1.966	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5402	1.5401	2.5643	1.0938	1.0938	2.1639	2.1639	2.1873	2.1850	2.1850	3.5143	2.8264	2.8264
C2	1.5402		2.5643	1.5401	2.1639	2.1639	1.0938	1.0938	3.5143	2.8264	2.8264	2.1873	2.1850	2.1850
C3	1.5401	2.5643		3.9399	2.1654	2.1654	2.7866	2.7866	1.0922	1.0931	1.0931	4.7452	4.2595	4.2595
C4	2.5643	1.5401	3.9399		2.7866	2.7866	2.1654	2.1654	4.7452	4.2595	4.2595	1.0922	1.0931	1.0931
H5	1.0938	2.1639	2.1654	2.7866		1.7528	2.5127	3.0636	2.5062	2.5272	3.0791	3.7895	2.6055	3.1437
H6	1.0938	2.1639	2.1654	2.7866	1.7528		3.0636	2.5127	2.5062	3.0791	2.5272	3.7895	3.1437	2.6055
H7	2.1639	1.0938	2.7866	2.1654	2.5127	3.0636		1.7528	3.7895	2.6055	3.1437	2.5062	2.5272	3.0791
H8	2.1639	1.0938	2.7866	2.1654	3.0636	2.5127	1.7528		3.7895	3.1437	2.6055	2.5062	3.0791	2.5272
H9	2.1873	3.5143	1.0922	4.7452	2.5062	2.5062	3.7895	3.7895		1.7663	1.7663	5.6478	4.9402	4.9402
H10	2.1850	2.8264	1.0931	4.2595	2.5272	3.0791	2.6055	3.1437	1.7663		1.7653	4.9402	4.4763	4.8118
H11	2.1850	2.8264	1.0931	4.2595	3.0791	2.5272	3.1437	2.6055	1.7663	1.7653		4.9402	4.8118	4.4763
H12	3.5143	2.1873	4.7452	1.0922	3.7895	3.7895	2.5062	2.5062	5.6478	4.9402	4.9402		1.7663	1.7663
H13	2.8264	2.1850	4.2595	1.0931	2.6055	3.1437	2.5272	3.0791	4.9402	4.4763	4.8118	1.7663		1.7653
H14	2.8264	2.1850	4.2595	1.0931	3.1437	2.6055	3.0791	2.5272	4.9402	4.8118	4.4763	1.7663	1.7653

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.707	C1	C2	H7	109.303
C1	C2	H8	109.303	C1	C3	H9	111.249
C1	C3	H11	111.011	C1	C3	H12	30.926
C2	C1	C3	112.707	C2	C1	H5	109.303
C2	C1	H6	109.303	C2	C4	H10	17.302
C2	C4	H13	111.011	C2	C4	H14	111.011
C3	C1	H5	109.424	C3	C1	H6	109.424
C4	C2	H7	109.424	C4	C2	H8	109.424
H5	C1	H6	106.488	H7	C2	H8	106.488
H9	C3	H11	107.858	H9	C3	H12	142.175
H10	C4	H13	94.305	H10	C4	H14	114.186
H11	C3	H12	93.831	H13	C4	H14	107.697

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	C	-0.313
4	C	-0.313
5	H	0.073
6	H	0.073
7	H	0.073
8	H	0.073
9	H	0.134
10	H	0.089
11	H	0.089
12	H	0.134
13	H	0.089
14	H	0.089

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	-28.529	-0.514	0.000
y	-0.514	-29.343	0.000
z	0.000	0.000	-27.536

Traceless
	x	y	z
x	-0.089	-0.514	0.000
y	-0.514	-1.311	0.000
z	0.000	0.000	1.400

Polar
3z²-r²	2.800
x²-y²	0.814
xy	-0.514
xz	0.000
yz	0.000

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

	x	y	z
x	5.823	0.293	0.000
y	0.293	7.120	0.000
z	0.000	0.000	5.586

<r²> (average value of r²) Å²

<r²>	102.059
(<r²>)^1/2	10.102

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-27.772188
Energy at 298.15K
Nuclear repulsion energy	77.868780

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-31G*

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	3288	2953	103.52	44.21	0.74	0.85
2	A	3268	2935	0.46	136.17	0.63	0.77
3	A	3239	2908	37.48	170.87	0.34	0.51
4	A	3219	2890	0.18	424.35	0.06	0.12
5	A	3206	2879	88.17	33.26	0.59	0.75
6	A	1638	1471	0.03	3.35	0.43	0.60
7	A	1634	1467	3.75	8.25	0.67	0.80
8	A	1616	1451	0.67	23.32	0.69	0.81
9	A	1551	1393	0.97	4.80	0.25	0.41
10	A	1512	1358	0.26	2.80	0.30	0.46
11	A	1418	1273	0.28	20.79	0.73	0.84
12	A	1288	1157	0.17	1.47	0.10	0.19
13	A	1157	1039	0.06	9.32	0.59	0.74
14	A	1067	958	0.29	3.60	0.27	0.43
15	A	886	796	0.03	11.39	0.14	0.24
16	A	837	752	1.01	5.70	0.14	0.24
17	A	339	304	0.00	0.68	0.23	0.38
18	A	278	249	0.02	0.08	0.26	0.42
19	A	114	102	0.00	0.14	0.71	0.83
20	B	3279	2945	186.73	5.12	0.75	0.86
21	B	3270	2937	170.31	2.69	0.75	0.86
22	B	3243	2912	31.94	45.28	0.75	0.86
23	B	3210	2882	57.11	13.03	0.75	0.86
24	B	3199	2873	39.07	27.16	0.75	0.86
25	B	1631	1465	7.98	4.39	0.75	0.86
26	B	1624	1458	4.70	2.63	0.75	0.86
27	B	1613	1449	0.47	30.17	0.75	0.86
28	B	1555	1396	3.43	1.31	0.75	0.86
29	B	1482	1331	7.06	0.61	0.75	0.86
30	B	1388	1246	0.75	6.92	0.75	0.86
31	B	1245	1118	1.66	3.81	0.75	0.86
32	B	1036	930	0.54	1.72	0.75	0.86
33	B	1026	921	1.76	10.89	0.75	0.86
34	B	792	712	2.16	0.32	0.75	0.86
35	B	451	405	0.07	0.47	0.75	0.86
36	B	225	202	0.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30911.4 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 27758.4 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-31G*

A	B	C
0.77680	0.11975	0.11238

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

Geometric Data calculated at HF/CEP-31G*

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-31G*

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-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)