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/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.315220
Energy at 298.15K	-157.326102
HF Energy	-157.315220
Nuclear repulsion energy	130.622673

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/aug-cc-pVDZ

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	3225	2937	0.00	159.14	0.61	0.76
2	A_g	3161	2879	0.00	520.22	0.01	0.02
3	A_g	3147	2865	0.00	36.21	0.47	0.64
4	A_g	1600	1457	0.00	0.67	0.70	0.82
5	A_g	1587	1445	0.00	17.71	0.69	0.82
6	A_g	1528	1392	0.00	2.25	0.46	0.63
7	A_g	1505	1370	0.00	0.52	0.75	0.86
8	A_g	1254	1142	0.00	6.31	0.14	0.25
9	A_g	1135	1033	0.00	12.80	0.52	0.68
10	A_g	895	815	0.00	14.49	0.19	0.32
11	A_g	451	411	0.00	3.58	0.14	0.25
12	A_u	3227	2938	187.30	0.00	0.58	0.73
13	A_u	3188	2903	14.08	0.00	0.54	0.70
14	A_u	1593	1451	12.08	0.00	0.00	0.00
15	A_u	1383	1259	0.23	0.00	0.00	0.00
16	A_u	1021	930	0.42	0.00	0.00	0.00
17	A_u	777	708	2.06	0.00	0.00	0.00
18	A_u	241	220	0.00	0.00	0.00	0.00
19	A_u	125	114	0.01	0.00	0.00	0.00
20	B_g	3219	2931	0.00	67.14	0.75	0.86
21	B_g	3168	2884	0.00	164.22	0.75	0.86
22	B_g	1592	1450	0.00	9.19	0.75	0.86
23	B_g	1426	1298	0.00	6.99	0.75	0.86
24	B_g	1300	1184	0.00	0.26	0.75	0.86
25	B_g	861	784	0.00	0.18	0.75	0.86
26	B_g	278	253	0.00	0.01	0.75	0.86
27	B_u	3226	2938	125.34	0.00	0.75	0.86
28	B_u	3157	2874	93.18	0.00	0.00	0.00
29	B_u	3154	2872	66.38	0.00	0.75	0.00
30	B_u	1608	1464	6.18	0.00	0.00	0.00
31	B_u	1586	1444	2.13	0.00	0.75	0.86
32	B_u	1519	1383	3.70	0.00	0.00	0.00
33	B_u	1418	1292	3.88	0.00	0.00	0.00
34	B_u	1085	988	0.04	0.00	0.00	0.00
35	B_u	1042	949	3.28	0.00	0.00	0.00
36	B_u	278	254	0.02	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30479.8 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 27754.9 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 HF/aug-cc-pVDZ

A	B	C
0.78719	0.12078	0.11349

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.639	0.000
C2	0.420	-0.639	0.000
C3	0.420	1.914	0.000
C4	-0.420	-1.914	0.000
H5	-1.076	0.637	0.875
H6	-1.076	0.637	-0.875
H7	1.076	-0.637	0.875
H8	1.076	-0.637	-0.875
H9	-0.212	2.803	0.000
H10	1.062	1.962	0.882
H11	1.062	1.962	-0.882
H12	0.212	-2.803	0.000
H13	-1.062	-1.962	0.882
H14	-1.062	-1.962	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5290	1.5278	2.5531	1.0935	1.0935	2.1523	2.1523	2.1746	2.1745	2.1745	3.4996	2.8206	2.8206
C2	1.5290		2.5531	1.5278	2.1523	2.1523	1.0935	1.0935	3.4996	2.8206	2.8206	2.1746	2.1745	2.1745
C3	1.5278	2.5531		3.9201	2.1530	2.1530	2.7762	2.7762	1.0910	1.0920	1.0920	4.7224	4.2434	4.2434
C4	2.5531	1.5278	3.9201		2.7762	2.7762	2.1530	2.1530	4.7224	4.2434	4.2434	1.0910	1.0920	1.0920
H5	1.0935	2.1523	2.1530	2.7762		1.7504	2.5009	3.0526	2.4906	2.5156	3.0685	3.7767	2.5999	3.1380
H6	1.0935	2.1523	2.1530	2.7762	1.7504		3.0526	2.5009	2.4906	3.0685	2.5156	3.7767	3.1380	2.5999
H7	2.1523	1.0935	2.7762	2.1530	2.5009	3.0526		1.7504	3.7767	2.5999	3.1380	2.4906	2.5156	3.0685
H8	2.1523	1.0935	2.7762	2.1530	3.0526	2.5009	1.7504		3.7767	3.1380	2.5999	2.4906	3.0685	2.5156
H9	2.1746	3.4996	1.0910	4.7224	2.4906	2.4906	3.7767	3.7767		1.7635	1.7635	5.6227	4.9207	4.9207
H10	2.1745	2.8206	1.0920	4.2434	2.5156	3.0685	2.5999	3.1380	1.7635		1.7639	4.9207	4.4632	4.7991
H11	2.1745	2.8206	1.0920	4.2434	3.0685	2.5156	3.1380	2.5999	1.7635	1.7639		4.9207	4.7991	4.4632
H12	3.4996	2.1746	4.7224	1.0910	3.7767	3.7767	2.4906	2.4906	5.6227	4.9207	4.9207		1.7635	1.7635
H13	2.8206	2.1745	4.2434	1.0920	2.5999	3.1380	2.5156	3.0685	4.9207	4.4632	4.7991	1.7635		1.7639
H14	2.8206	2.1745	4.2434	1.0920	3.1380	2.5999	3.0685	2.5156	4.9207	4.7991	4.4632	1.7635	1.7639

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.277	C1	C2	H7	109.183
C1	C2	H8	109.183	C1	C3	H9	111.184
C1	C3	H11	111.114	C1	C3	H12	30.853
C2	C1	C3	113.277	C2	C1	H5	109.183
C2	C1	H6	109.183	C2	C4	H10	17.221
C2	C4	H13	111.114	C2	C4	H14	111.114
C3	C1	H5	109.317	C3	C1	H6	109.317
C4	C2	H7	109.317	C4	C2	H8	109.317
H5	C1	H6	106.328	H7	C2	H8	106.328
H9	C3	H11	107.768	H9	C3	H12	142.037
H10	C4	H13	94.461	H10	C4	H14	114.424
H11	C3	H12	94.003	H13	C4	H14	107.730

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.146
2	C	0.146
3	C	0.413
4	C	0.413
5	H	-0.165
6	H	-0.165
7	H	-0.165
8	H	-0.165
9	H	-0.078
10	H	-0.075
11	H	-0.075
12	H	-0.078
13	H	-0.075
14	H	-0.075

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	-29.012	-0.476	0.000
y	-0.476	-29.525	0.000
z	0.000	0.000	-28.125

Traceless
	x	y	z
x	-0.187	-0.476	0.000
y	-0.476	-0.957	0.000
z	0.000	0.000	1.144

Polar
3z²-r²	2.288
x²-y²	0.513
xy	-0.476
xz	0.000
yz	0.000

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

	x	y	z
x	7.154	0.280	0.000
y	0.280	8.443	0.000
z	0.000	0.000	6.761

<r²> (average value of r²) Å²

<r²>	119.315
(<r²>)^1/2	10.923

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.313647
Energy at 298.15K
Nuclear repulsion energy	132.320232

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/aug-cc-pVDZ

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	3240	2951	64.65	52.97	0.74	0.85
2	A	3222	2934	0.37	138.69	0.55	0.71
3	A	3186	2901	39.26	202.95	0.22	0.36
4	A	3163	2880	18.85	400.75	0.04	0.08
5	A	3152	2870	36.62	85.50	0.32	0.49
6	A	1608	1464	0.33	0.74	0.72	0.84
7	A	1603	1460	4.42	2.57	0.71	0.83
8	A	1585	1444	0.53	9.43	0.72	0.84
9	A	1521	1385	2.73	0.75	0.72	0.84
10	A	1493	1360	0.02	1.25	0.68	0.81
11	A	1409	1283	0.39	5.19	0.61	0.76
12	A	1287	1172	0.17	1.38	0.20	0.33
13	A	1158	1054	0.11	5.94	0.50	0.66
14	A	1063	968	0.28	3.65	0.06	0.11
15	A	885	805	0.05	9.50	0.09	0.17
16	A	843	767	0.95	6.60	0.08	0.14
17	A	344	313	0.01	0.50	0.09	0.17
18	A	281	256	0.03	0.17	0.10	0.18
19	A	121	110	0.00	0.20	0.70	0.82
20	B	3230	2941	92.21	6.48	0.75	0.86
21	B	3224	2936	136.92	0.72	0.75	0.86
22	B	3187	2902	34.91	51.41	0.75	0.86
23	B	3159	2877	32.00	0.20	0.75	0.86
24	B	3150	2868	34.55	26.84	0.75	0.86
25	B	1601	1458	10.44	0.19	0.75	0.86
26	B	1593	1451	4.54	1.39	0.75	0.86
27	B	1583	1442	1.04	12.71	0.75	0.86
28	B	1527	1391	6.08	0.56	0.75	0.86
29	B	1471	1340	2.53	0.44	0.75	0.86
30	B	1381	1257	0.42	1.20	0.75	0.86
31	B	1240	1129	1.75	1.23	0.75	0.86
32	B	1033	940	0.36	0.81	0.75	0.86
33	B	1025	934	1.86	6.57	0.75	0.86
34	B	796	725	2.21	0.10	0.75	0.86
35	B	465	423	0.14	0.32	0.75	0.86
36	B	231	211	0.02	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30529.4 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 27800.1 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/aug-cc-pVDZ

A	B	C
0.78719	0.12078	0.11349

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

Geometric Data calculated at HF/aug-cc-pVDZ

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/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)