All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-157.928171
Energy at 298.15K	-157.938924
HF Energy	-157.313810
Nuclear repulsion energy	131.091265

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=FULL/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	125	117	0.00
	Au	239	224	0.00
	Bu	265	248	0.03
	Bg	277	259	0.00
	Ag	436	408	0.00
	Au	754	704	2.75
	Bg	835	780	0.00
	Ag	877	819	0.00
	Au	990	925	0.83
	Bu	1008	942	5.27
	Bu	1066	996	0.16
	Ag	1118	1044	0.00
	Ag	1211	1132	0.00
	Bg	1257	1175	0.00
	Au	1335	1247	0.25
	Bu	1361	1272	3.72
	Bg	1375	1284	0.00
	Ag	1448	1353	0.00
	Ag	1467	1371	0.00
	Bu	1468	1372	3.35
	Ag	1547	1445	0.00
	Bu	1553	1451	1.02
	Bg	1562	1460	0.00
	Au	1563	1461	11.12
	Ag	1568	1465	0.00
	Bu	1572	1469	4.75
	Ag	3114	2910	0.00
	Bu	3121	2917	36.65
	Bu	3126	2921	67.71
	Ag	3126	2921	0.00
	Bg	3159	2952	0.00
	Au	3179	2971	29.25
	Bg	3220	3009	0.00
	Au	3222	3011	84.84
	Ag	3223	3012	0.00
	Bu	3224	3012	62.02

Unscaled Zero Point Vibrational Energy (zpe) 29996.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28028.7 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=FULL/6-31G**

A	B	C
0.78873	0.12205	0.11460

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.635	0.000
C2	0.421	-0.635	0.000
C3	0.421	1.904	0.000
C4	-0.421	-1.904	0.000
H5	-1.076	0.629	0.874
H6	-1.076	0.629	-0.874
H7	1.076	-0.629	0.874
H8	1.076	-0.629	-0.874
H9	-0.202	2.797	0.000
H10	1.062	1.943	0.880
H11	1.062	1.943	-0.880
H12	0.202	-2.797	0.000
H13	-1.062	-1.943	0.880
H14	-1.062	-1.943	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5236	1.5229	2.5395	1.0922	1.0922	2.1450	2.1450	2.1728	2.1640	2.1640	3.4881	2.7988	2.7988
C2	1.5236		2.5395	1.5229	2.1450	2.1450	1.0922	1.0922	3.4881	2.7988	2.7988	2.1728	2.1640	2.1640
C3	1.5229	2.5395		3.9006	2.1516	2.1516	2.7589	2.7589	1.0884	1.0890	1.0890	4.7064	4.2163	4.2163
C4	2.5395	1.5229	3.9006		2.7589	2.7589	2.1516	2.1516	4.7064	4.2163	4.2163	1.0884	1.0890	1.0890
H5	1.0922	2.1450	2.1516	2.7589		1.7480	2.4922	3.0441	2.4952	2.5091	3.0611	3.7595	2.5726	3.1134
H6	1.0922	2.1450	2.1516	2.7589	1.7480		3.0441	2.4922	2.4952	3.0611	2.5091	3.7595	3.1134	2.5726
H7	2.1450	1.0922	2.7589	2.1516	2.4922	3.0441		1.7480	3.7595	2.5726	3.1134	2.4952	2.5091	3.0611
H8	2.1450	1.0922	2.7589	2.1516	3.0441	2.4922	1.7480		3.7595	3.1134	2.5726	2.4952	3.0611	2.5091
H9	2.1728	3.4881	1.0884	4.7064	2.4952	2.4952	3.7595	3.7595		1.7605	1.7605	5.6084	4.8973	4.8973
H10	2.1640	2.7988	1.0890	4.2163	2.5091	3.0611	2.5726	3.1134	1.7605		1.7591	4.8973	4.4291	4.7656
H11	2.1640	2.7988	1.0890	4.2163	3.0611	2.5091	3.1134	2.5726	1.7605	1.7591		4.8973	4.7656	4.4291
H12	3.4881	2.1728	4.7064	1.0884	3.7595	3.7595	2.4952	2.4952	5.6084	4.8973	4.8973		1.7605	1.7605
H13	2.7988	2.1640	4.2163	1.0890	2.5726	3.1134	2.5091	3.0611	4.8973	4.4291	4.7656	1.7605		1.7591
H14	2.7988	2.1640	4.2163	1.0890	3.1134	2.5726	3.0611	2.5091	4.8973	4.7656	4.4291	1.7605	1.7591

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.934		C1	C2	H7	109.062
C1	C2	H8	109.062		C1	C3	H9	111.547
C1	C3	H11	110.800		C1	C3	H12	30.881
C2	C1	C3	112.934		C2	C1	H5	109.062
C2	C1	H6	109.062		C2	C4	H10	17.270
C2	C4	H13	110.800		C2	C4	H14	110.800
C3	C1	H5	109.627		C3	C1	H6	109.627
C4	C2	H7	109.627		C4	C2	H8	109.627
H5	C1	H6	106.310		H7	C2	H8	106.310
H9	C3	H11	107.903		H9	C3	H12	142.428
H10	C4	H13	94.082		H10	C4	H14	114.089
H11	C3	H12	93.622		H13	C4	H14	107.736

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-157.927154
Energy at 298.15K
Nuclear repulsion energy	133.024240

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=FULL/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	3235	3023	28.24
2	A	3220	3009	0.28
3	A	3169	2961	21.03
4	A	3131	2925	18.57
5	A	3120	2915	25.44
6	A	1575	1472	1.40
7	A	1567	1464	2.75
8	A	1548	1446	0.01
9	A	1469	1372	2.49
10	A	1431	1337	0.52
11	A	1356	1267	0.23
12	A	1242	1160	0.05
13	A	1137	1062	0.03
14	A	1027	959	0.10
15	A	867	810	0.00
16	A	824	770	1.34
17	A	332	310	0.02
18	A	285	266	0.01
19	A	116	109	0.01
20	B	3227	3015	43.87
21	B	3221	3010	66.84
22	B	3176	2968	29.50
23	B	3128	2923	20.03
24	B	3118	2913	26.36
25	B	1568	1465	7.17
26	B	1561	1459	7.18
27	B	1544	1443	0.28
28	B	1471	1375	5.29
29	B	1415	1322	3.21
30	B	1334	1246	0.45
31	B	1195	1117	2.26
32	B	1010	944	0.46
33	B	997	931	2.50
34	B	768	718	3.23
35	B	448	419	0.36
36	B	228	213	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30029.8 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28059.8 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=FULL/6-31G**

A	B	C
0.78873	0.12205	0.11460

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability