All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.085236
Energy at 298.15K	-158.095904
HF Energy	-157.356415
Nuclear repulsion energy	131.100867

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	121	116	0.01
	Au	227	216	0.00
	Bu	257	244	0.01
	Bg	265	252	0.00
	Ag	427	407	0.00
	Au	738	703	2.79
	Bg	814	775	0.00
	Ag	858	818	0.00
	Au	966	921	0.74
	Bu	984	938	5.09
	Bu	1044	995	0.05
	Ag	1095	1043	0.00
	Ag	1183	1128	0.00
	Bg	1216	1159	0.00
	Au	1298	1237	0.23
	Bu	1324	1262	2.11
	Bg	1342	1279	0.00
	Ag	1397	1331	0.00
	Ag	1415	1348	0.00
	Bu	1417	1350	5.37
	Ag	1499	1428	0.00
	Bu	1507	1436	1.06
	Bg	1518	1446	0.00
	Au	1520	1448	14.43
	Ag	1522	1450	0.00
	Bu	1526	1454	9.21
	Ag	3051	2907	0.00
	Bu	3060	2916	21.29
	Ag	3063	2918	0.00
	Bu	3063	2919	86.22
	Bg	3089	2944	0.00
	Au	3111	2965	18.92
	Bg	3147	2998	0.00
	Au	3149	3001	77.79
	Ag	3153	3004	0.00
	Bu	3153	3005	56.06

Unscaled Zero Point Vibrational Energy (zpe) 29258.7 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 27880.6 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/aug-cc-pVTZ

A	B	C
0.78441	0.12249	0.11493

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.633	0.000
C2	0.423	-0.633	0.000
C3	0.423	1.900	0.000
C4	-0.423	-1.900	0.000
H5	-1.078	0.626	0.876
H6	-1.078	0.626	-0.876
H7	1.078	-0.626	0.876
H8	1.078	-0.626	-0.876
H9	-0.195	2.798	0.000
H10	1.066	1.936	0.881
H11	1.066	1.936	-0.881
H12	0.195	-2.798	0.000
H13	-1.066	-1.936	0.881
H14	-1.066	-1.936	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5234	1.5235	2.5337	1.0934	1.0934	2.1458	2.1458	2.1762	2.1650	2.1650	3.4862	2.7907	2.7907
C2	1.5234		2.5337	1.5235	2.1458	2.1458	1.0934	1.0934	3.4862	2.7907	2.7907	2.1762	2.1650	2.1650
C3	1.5235	2.5337		3.8936	2.1550	2.1550	2.7524	2.7524	1.0896	1.0907	1.0907	4.7034	4.2078	4.2078
C4	2.5337	1.5235	3.8936		2.7524	2.7524	2.1550	2.1550	4.7034	4.2078	4.2078	1.0896	1.0907	1.0907
H5	1.0934	2.1458	2.1550	2.7524		1.7512	2.4925	3.0462	2.5026	2.5120	3.0651	3.7557	2.5613	3.1056
H6	1.0934	2.1458	2.1550	2.7524	1.7512		3.0462	2.4925	2.5026	3.0651	2.5120	3.7557	3.1056	2.5613
H7	2.1458	1.0934	2.7524	2.1550	2.4925	3.0462		1.7512	3.7557	2.5613	3.1056	2.5026	2.5120	3.0651
H8	2.1458	1.0934	2.7524	2.1550	3.0462	2.4925	1.7512		3.7557	3.1056	2.5613	2.5026	3.0651	2.5120
H9	2.1762	3.4862	1.0896	4.7034	2.5026	2.5026	3.7557	3.7557		1.7629	1.7629	5.6087	4.8925	4.8925
H10	2.1650	2.7907	1.0907	4.2078	2.5120	3.0651	2.5613	3.1056	1.7629		1.7613	4.8925	4.4190	4.7571
H11	2.1650	2.7907	1.0907	4.2078	3.0651	2.5120	3.1056	2.5613	1.7629	1.7613		4.8925	4.7571	4.4190
H12	3.4862	2.1762	4.7034	1.0896	3.7557	3.7557	2.5026	2.5026	5.6087	4.8925	4.8925		1.7629	1.7629
H13	2.7907	2.1650	4.2078	1.0907	2.5613	3.1056	2.5120	3.0651	4.8925	4.4190	4.7571	1.7629		1.7613
H14	2.7907	2.1650	4.2078	1.0907	3.1056	2.5613	3.0651	2.5120	4.8925	4.7571	4.4190	1.7629	1.7613

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.520		C1	C2	H7	109.071
C1	C2	H8	109.071		C1	C3	H9	111.696
C1	C3	H11	110.738		C1	C3	H12	30.961
C2	C1	C3	112.520		C2	C1	H5	109.071
C2	C1	H6	109.071		C2	C4	H10	17.337
C2	C4	H13	110.738		C2	C4	H14	110.738
C3	C1	H5	109.786		C3	C1	H6	109.786
C4	C2	H7	109.786		C4	C2	H8	109.786
H5	C1	H6	106.417		H7	C2	H8	106.417
H9	C3	H11	107.911		H9	C3	H12	142.657
H10	C4	H13	93.952		H10	C4	H14	114.011
H11	C3	H12	93.491		H13	C4	H14	107.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.084369
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 MP2/aug-cc-pVTZ

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	3162	3013	24.62
2	A	3148	3000	1.39
3	A	3104	2958	20.33
4	A	3066	2922	27.00
5	A	3057	2913	15.57
6	A	1531	1459	1.53
7	A	1521	1449	4.41
8	A	1502	1431	0.03
9	A	1417	1351	3.82
10	A	1383	1317	0.46
11	A	1322	1260	0.28
12	A	1205	1148	0.05
13	A	1113	1060	0.15
14	A	999	952	0.15
15	A	850	810	0.01
16	A	805	767	1.42
17	A	323	308	0.02
18	A	278	265	0.01
19	A	110	105	0.01
20	B	3155	3007	39.97
21	B	3149	3000	60.18
22	B	3110	2963	21.54
23	B	3064	2920	22.78
24	B	3058	2914	26.45
25	B	1523	1451	10.48
26	B	1516	1445	9.02
27	B	1498	1428	0.46
28	B	1417	1351	5.98
29	B	1377	1312	1.30
30	B	1298	1237	0.32
31	B	1164	1109	1.73
32	B	988	941	1.26
33	B	973	927	2.24
34	B	753	717	3.12
35	B	434	414	0.30
36	B	215	205	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29293.9 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 27914.1 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 MP2/aug-cc-pVTZ

A	B	C
0.78441	0.12249	0.11493

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability