All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-156.270630
Energy at 298.15K	-156.281082
HF Energy	-156.198645
Nuclear repulsion energy	128.938800

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 B2PLYP=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	119	119	0.00
	Au	214	214	0.00
	Bg	249	249	0.00
	Bu	271	271	0.20
	Ag	442	442	0.00
	Au	796	796	6.00
	Bg	895	895	0.00
	Ag	933	933	0.00
	Au	1068	1068	1.49
	Bu	1082	1082	5.42
	Bu	1133	1133	1.20
	Ag	1172	1172	0.00
	Ag	1283	1283	0.00
	Bg	1343	1343	0.00
	Au	1423	1423	0.06
	Bg	1460	1460	0.00
	Bu	1466	1466	11.93
	Ag	1572	1572	0.00
	Bu	1605	1605	0.19
	Ag	1608	1608	0.00
	Ag	1695	1695	0.00
	Bu	1708	1708	0.69
	Au	1716	1716	5.11
	Bg	1717	1717	0.00
	Ag	1725	1725	0.00
	Bu	1728	1728	2.07
	Ag	3352	3352	0.00
	Bu	3352	3352	6.37
	Ag	3379	3379	0.00
	Bu	3385	3385	10.46
	Bg	3483	3483	0.00
	Au	3496	3496	5.67
	Ag	3526	3526	0.00
	Bu	3526	3526	5.66
	Bg	3527	3527	0.00
	Au	3528	3528	9.21

Unscaled Zero Point Vibrational Energy (zpe) 32488.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32488.6 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 B2PLYP=FULL/STO-3G

A	B	C
0.75945	0.11792	0.11062

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.434	0.648	0.000
C2	0.434	-0.648	0.000
C3	0.434	1.938	0.000
C4	-0.434	-1.938	0.000
H5	-1.088	0.647	0.888
H6	-1.088	0.647	-0.888
H7	1.088	-0.647	0.888
H8	1.088	-0.647	-0.888
H9	-0.204	2.835	0.000
H10	1.078	1.973	0.891
H11	1.078	1.973	-0.891
H12	0.204	-2.835	0.000
H13	-1.078	-1.973	0.891
H14	-1.078	-1.973	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5593	1.5548	2.5863	1.1031	1.1031	2.1864	2.1864	2.1989	2.1987	2.1987	3.5406	2.8423	2.8423
C2	1.5593		2.5863	1.5548	2.1864	2.1864	1.1031	1.1031	3.5406	2.8423	2.8423	2.1989	2.1987	2.1987
C3	1.5548	2.5863		3.9726	2.1847	2.1847	2.8105	2.8105	1.1000	1.0999	1.0999	4.7787	4.2870	4.2870
C4	2.5863	1.5548	3.9726		2.8105	2.8105	2.1847	2.1847	4.7787	4.2870	4.2870	1.1000	1.0999	1.0999
H5	1.1031	2.1864	2.1847	2.8105		1.7756	2.5318	3.0923	2.5216	2.5400	3.1008	3.8181	2.6198	3.1665
H6	1.1031	2.1864	2.1847	2.8105	1.7756		3.0923	2.5318	2.5216	3.1008	2.5400	3.8181	3.1665	2.6198
H7	2.1864	1.1031	2.8105	2.1847	2.5318	3.0923		1.7756	3.8181	2.6198	3.1665	2.5216	2.5400	3.1008
H8	2.1864	1.1031	2.8105	2.1847	3.0923	2.5318	1.7756		3.8181	3.1665	2.6198	2.5216	3.1008	2.5400
H9	2.1989	3.5406	1.1000	4.7787	2.5216	2.5216	3.8181	3.8181		1.7828	1.7828	5.6843	4.9673	4.9673
H10	2.1987	2.8423	1.0999	4.2870	2.5400	3.1008	2.6198	3.1665	1.7828		1.7817	4.9673	4.4967	4.8368
H11	2.1987	2.8423	1.0999	4.2870	3.1008	2.5400	3.1665	2.6198	1.7828	1.7817		4.9673	4.8368	4.4967
H12	3.5406	2.1989	4.7787	1.1000	3.8181	3.8181	2.5216	2.5216	5.6843	4.9673	4.9673		1.7828	1.7828
H13	2.8423	2.1987	4.2870	1.0999	2.6198	3.1665	2.5400	3.1008	4.9673	4.4967	4.8368	1.7828		1.7817
H14	2.8423	2.1987	4.2870	1.0999	3.1665	2.6198	3.1008	2.5400	4.9673	4.8368	4.4967	1.7828	1.7817

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.305		C1	C2	H7	109.212
C1	C2	H8	109.212		C1	C3	H9	110.681
C1	C3	H11	110.668		C1	C3	H12	31.147
C2	C1	C3	112.305		C2	C1	H5	109.212
C2	C1	H6	109.212		C2	C4	H10	17.456
C2	C4	H13	110.668		C2	C4	H14	110.668
C3	C1	H5	109.394		C3	C1	H6	109.394
C4	C2	H7	109.394		C4	C2	H8	109.394
H5	C1	H6	107.188		H7	C2	H8	107.188
H9	C3	H11	108.276		H9	C3	H12	141.828
H10	C4	H13	93.845		H10	C4	H14	113.808
H11	C3	H12	93.427		H13	C4	H14	108.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-156.269568
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 B2PLYP=FULL/STO-3G

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	3533	3533	2.91
2	A	3525	3525	0.03
3	A	3483	3483	2.10
4	A	3380	3380	5.77
5	A	3355	3355	2.65
6	A	1728	1728	0.00
7	A	1722	1722	1.87
8	A	1702	1702	0.08
9	A	1608	1608	0.13
10	A	1552	1552	0.67
11	A	1440	1440	0.33
12	A	1324	1324	0.08
13	A	1196	1196	0.08
14	A	1104	1104	0.36
15	A	924	924	0.13
16	A	871	871	2.37
17	A	328	328	0.11
18	A	255	255	0.01
19	A	109	109	0.00
20	B	3531	3531	4.94
21	B	3526	3526	5.94
22	B	3490	3490	4.71
23	B	3379	3379	4.98
24	B	3354	3354	2.87
25	B	1724	1724	2.65
26	B	1715	1715	3.30
27	B	1695	1695	0.05
28	B	1608	1608	0.87
29	B	1528	1528	12.80
30	B	1420	1420	0.58
31	B	1272	1272	3.17
32	B	1079	1079	1.75
33	B	1067	1067	2.52
34	B	827	827	5.42
35	B	455	455	0.58
36	B	210	210	0.02

Unscaled Zero Point Vibrational Energy (zpe) 32509.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32509.2 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 B2PLYP=FULL/STO-3G

A	B	C
0.75945	0.11792	0.11062

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability