All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-157.603265
Energy at 298.15K	-157.613857
HF Energy	-157.247623
Nuclear repulsion energy	128.430389

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	111	108	0.00
	Au	217	210	0.00
	Bg	244	236	0.00
	Bu	258	249	0.11
	Ag	422	407	0.00
	Au	759	733	5.31
	Bg	840	811	0.00
	Ag	843	814	0.00
	Au	989	955	1.68
	Bu	994	960	10.02
	Bu	1023	988	1.82
	Ag	1081	1044	0.00
	Ag	1195	1154	0.00
	Bg	1255	1212	0.00
	Au	1312	1267	0.13
	Bg	1343	1297	0.00
	Bu	1367	1320	0.43
	Ag	1423	1373	0.00
	Bu	1455	1405	13.24
	Ag	1457	1407	0.00
	Ag	1527	1474	0.00
	Bu	1529	1476	1.65
	Bg	1540	1486	0.00
	Au	1541	1487	17.45
	Ag	1544	1490	0.00
	Bu	1547	1493	12.92
	Ag	3011	2906	0.00
	Bu	3011	2907	84.72
	Ag	3016	2911	0.00
	Bu	3021	2917	74.00
	Bg	3059	2953	0.00
	Au	3079	2972	23.84
	Bg	3111	3003	0.00
	Ag	3114	3006	0.00
	Bu	3115	3007	105.42
	Au	3116	3008	158.44

Unscaled Zero Point Vibrational Energy (zpe) 29234.8 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 28220.3 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 MP2/SDD

A	B	C
0.75657	0.11689	0.10973

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

Geometric Data calculated at MP2/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	0.649	0.000
C2	0.433	-0.649	0.000
C3	0.433	1.947	0.000
C4	-0.433	-1.947	0.000
H5	-1.092	0.642	0.892
H6	-1.092	0.642	-0.892
H7	1.092	-0.642	0.892
H8	1.092	-0.642	-0.892
H9	-0.202	2.852	0.000
H10	1.082	1.982	0.895
H11	1.082	1.982	-0.895
H12	0.202	-2.852	0.000
H13	-1.082	-1.982	0.895
H14	-1.082	-1.982	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5605	1.5605	2.5963	1.1090	1.1090	2.1886	2.1886	2.2152	2.2077	2.2077	3.5584	2.8543	2.8543
C2	1.5605		2.5963	1.5605	2.1886	2.1886	1.1090	1.1090	3.5584	2.8543	2.8543	2.2152	2.2077	2.2077
C3	1.5605	2.5963		3.9896	2.1964	2.1964	2.8172	2.8172	1.1055	1.1061	1.1061	4.8050	4.3056	4.3056
C4	2.5963	1.5605	3.9896		2.8172	2.8172	2.1964	2.1964	4.8050	4.3056	4.3056	1.1055	1.1061	1.1061
H5	1.1090	2.1886	2.1964	2.8172		1.7831	2.5347	3.0991	2.5438	2.5541	3.1169	3.8319	2.6249	3.1752
H6	1.1090	2.1886	2.1964	2.8172	1.7831		3.0991	2.5347	2.5438	3.1169	2.5541	3.8319	3.1752	2.6249
H7	2.1886	1.1090	2.8172	2.1964	2.5347	3.0991		1.7831	3.8319	2.6249	3.1752	2.5438	2.5541	3.1169
H8	2.1886	1.1090	2.8172	2.1964	3.0991	2.5347	1.7831		3.8319	3.1752	2.6249	2.5438	3.1169	2.5541
H9	2.2152	3.5584	1.1055	4.8050	2.5438	2.5438	3.8319	3.8319		1.7906	1.7906	5.7187	4.9949	4.9949
H10	2.2077	2.8543	1.1061	4.3056	2.5541	3.1169	2.6249	3.1752	1.7906		1.7899	4.9949	4.5169	4.8586
H11	2.2077	2.8543	1.1061	4.3056	3.1169	2.5541	3.1752	2.6249	1.7906	1.7899		4.9949	4.8586	4.5169
H12	3.5584	2.2152	4.8050	1.1055	3.8319	3.8319	2.5438	2.5438	5.7187	4.9949	4.9949		1.7906	1.7906
H13	2.8543	2.2077	4.3056	1.1061	2.6249	3.1752	2.5541	3.1169	4.9949	4.5169	4.8586	1.7906		1.7899
H14	2.8543	2.2077	4.3056	1.1061	3.1752	2.6249	3.1169	2.5541	4.9949	4.8586	4.5169	1.7906	1.7899

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.588		C1	C2	H7	108.968
C1	C2	H8	108.968		C1	C3	H9	111.238
C1	C3	H11	110.612		C1	C3	H12	30.950
C2	C1	C3	112.588		C2	C1	H5	108.968
C2	C1	H6	108.968		C2	C4	H10	17.347
C2	C4	H13	110.612		C2	C4	H14	110.612
C3	C1	H5	109.570		C3	C1	H6	109.570
C4	C2	H7	109.570		C4	C2	H8	109.570
H5	C1	H6	107.018		H7	C2	H8	107.018
H9	C3	H11	108.121		H9	C3	H12	142.189
H10	C4	H13	93.857		H10	C4	H14	113.806
H11	C3	H12	93.436		H13	C4	H14	108.023

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-157.602358
Energy at 298.15K
Nuclear repulsion energy	130.250444

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 MP2/SDD

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	3127	3018	51.24
2	A	3112	3004	0.38
3	A	3070	2964	27.62
4	A	3022	2917	13.92
5	A	3016	2912	54.53
6	A	1553	1499	2.39
7	A	1540	1487	5.78
8	A	1521	1468	0.21
9	A	1459	1408	8.19
10	A	1403	1354	0.37
11	A	1330	1283	0.63
12	A	1236	1193	0.12
13	A	1111	1072	0.31
14	A	1008	973	0.45
15	A	847	818	0.60
16	A	806	778	2.01
17	A	318	307	0.03
18	A	262	253	0.03
19	A	95	92	0.00
20	B	3119	3011	85.43
21	B	3114	3006	108.34
22	B	3076	2970	31.98
23	B	3017	2913	39.04
24	B	3014	2909	34.27
25	B	1546	1493	11.79
26	B	1538	1484	13.16
27	B	1520	1467	1.39
28	B	1451	1401	8.53
29	B	1419	1369	0.59
30	B	1311	1265	0.11
31	B	1183	1142	3.22
32	B	995	961	4.43
33	B	970	937	3.03
34	B	766	740	5.75
35	B	435	420	0.54
36	B	198	191	0.01

Unscaled Zero Point Vibrational Energy (zpe) 29253.6 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 28238.5 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 MP2/SDD

A	B	C
0.75657	0.11689	0.10973

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

Geometric Data calculated at MP2/SDD

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability