All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP4/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.007998
Energy at 298.15K	-158.018568
HF Energy	-157.313557
Nuclear repulsion energy	129.553374

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 MP4/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	120	117
	Au	231	226
	Bu	264	258
	Bg	268	262
	Ag	433	423
	Au	746	729
	Bg	828	809
	Ag	865	845
	Au	981	959
	Bu	999	976
	Bu	1052	1028
	Ag	1103	1077
	Ag	1198	1170
	Bg	1248	1219
	Au	1321	1290
	Bu	1350	1318
	Bg	1358	1326
	Ag	1437	1404
	Ag	1458	1424
	Bu	1458	1425
	Ag	1537	1501
	Bu	1538	1503
	Bg	1546	1510
	Au	1546	1511
	Ag	1550	1514
	Bu	1559	1523
	Ag	3033	2963
	Bu	3039	2969
	Bu	3050	2980
	Ag	3051	2981
	Bg	3065	2994
	Au	3086	3015
	Bg	3128	3056
	Au	3131	3059
	Ag	3132	3060
	Bu	3133	3061

Unscaled Zero Point Vibrational Energy (zpe) 29419.6 cm^-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 28740.0 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 MP4/aug-cc-pVDZ

A	B	C
0.76645	0.11969	0.11235

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

Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	0.641	0.000
C2	0.426	-0.641	0.000
C3	0.426	1.922	0.000
C4	-0.426	-1.922	0.000
H5	-1.090	0.635	0.888
H6	-1.090	0.635	-0.888
H7	1.090	-0.635	0.888
H8	1.090	-0.635	-0.888
H9	-0.204	2.829	0.000
H10	1.077	1.961	0.894
H11	1.077	1.961	-0.894
H12	0.204	-2.829	0.000
H13	-1.077	-1.961	0.894
H14	-1.077	-1.961	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5391	1.5393	2.5624	1.1087	1.1087	2.1715	2.1715	2.2002	2.1921	2.1921	3.5268	2.8272	2.8272
C2	1.5391		2.5624	1.5393	2.1715	2.1715	1.1087	1.1087	3.5268	2.8272	2.8272	2.2002	2.1921	2.1921
C3	1.5393	2.5624		3.9372	2.1786	2.1786	2.7865	2.7865	1.1051	1.1063	1.1063	4.7565	4.2592	4.2592
C4	2.5624	1.5393	3.9372		2.7865	2.7865	2.1786	2.1786	4.7565	4.2592	4.2592	1.1051	1.1063	1.1063
H5	1.1087	2.1715	2.1786	2.7865		1.7757	2.5233	3.0855	2.5281	2.5418	3.1039	3.8031	2.5961	3.1486
H6	1.1087	2.1715	2.1786	2.7865	1.7757		3.0855	2.5233	2.5281	3.1039	2.5418	3.8031	3.1486	2.5961
H7	2.1715	1.1087	2.7865	2.1786	2.5233	3.0855		1.7757	3.8031	2.5961	3.1486	2.5281	2.5418	3.1039
H8	2.1715	1.1087	2.7865	2.1786	3.0855	2.5233	1.7757		3.8031	3.1486	2.5961	2.5281	3.1039	2.5418
H9	2.2002	3.5268	1.1051	4.7565	2.5281	2.5281	3.8031	3.8031		1.7873	1.7873	5.6736	4.9512	4.9512
H10	2.1921	2.8272	1.1063	4.2592	2.5418	3.1039	2.5961	3.1486	1.7873		1.7873	4.9512	4.4759	4.8195
H11	2.1921	2.8272	1.1063	4.2592	3.1039	2.5418	3.1486	2.5961	1.7873	1.7873		4.9512	4.8195	4.4759
H12	3.5268	2.2002	4.7565	1.1051	3.8031	3.8031	2.5281	2.5281	5.6736	4.9512	4.9512		1.7873	1.7873
H13	2.8272	2.1921	4.2592	1.1063	2.5961	3.1486	2.5418	3.1039	4.9512	4.4759	4.8195	1.7873		1.7873
H14	2.8272	2.1921	4.2592	1.1063	3.1486	2.5961	3.1039	2.5418	4.9512	4.8195	4.4759	1.7873	1.7873

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.690		C1	C2	H7	109.112
C1	C2	H8	109.112		C1	C3	H9	111.560
C1	C3	H11	110.848		C1	C3	H12	30.972
C2	C1	C3	112.690		C2	C1	H5	109.112
C2	C1	H6	109.112		C2	C4	H10	17.325
C2	C4	H13	110.848		C2	C4	H14	110.848
C3	C1	H5	109.654		C3	C1	H6	109.654
C4	C2	H7	109.654		C4	C2	H8	109.654
H5	C1	H6	106.420		H7	C2	H8	106.420
H9	C3	H11	107.836		H9	C3	H12	142.532
H10	C4	H13	94.069		H10	C4	H14	114.200
H11	C3	H12	93.629		H13	C4	H14	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.007102
Energy at 298.15K
Nuclear repulsion energy

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 MP4/6-31G*

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	3144	3071
2	A	3129	3057
3	A	3077	3006
4	A	3055	2985
5	A	3039	2968
6	A	1558	1522
7	A	1553	1517
8	A	1535	1500
9	A	1459	1425
10	A	1419	1386
11	A	1341	1310
12	A	1232	1203
13	A	1122	1096
14	A	1016	993
15	A	855	835
16	A	814	795
17	A	327	320
18	A	277	270
19	A	111	108
20	B	3136	3063
21	B	3130	3058
22	B	3083	3012
23	B	3052	2982
24	B	3036	2966
25	B	1553	1517
26	B	1545	1509
27	B	1533	1498
28	B	1460	1426
29	B	1403	1371
30	B	1319	1289
31	B	1184	1156
32	B	996	973
33	B	987	964
34	B	762	744
35	B	444	434
36	B	223	218

Unscaled Zero Point Vibrational Energy (zpe) 29453.6 cm^-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 28773.2 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 MP4/aug-cc-pVDZ

A	B	C
0.76645	0.11969	0.11235

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

Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability