All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-157.871306
Energy at 298.15K	-157.882028
HF Energy	-157.297815
Nuclear repulsion energy	130.508352

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	124	116	0.01
	Au	233	219	0.00
	Bu	268	251	0.04
	Bg	270	253	0.00
	Ag	438	411	0.00
	Au	753	707	3.40
	Bg	837	786	0.00
	Ag	875	821	0.00
	Au	992	931	1.04
	Bu	1010	948	6.21
	Bu	1065	1000	0.19
	Ag	1116	1047	0.00
	Ag	1211	1137	0.00
	Bg	1261	1184	0.00
	Au	1335	1253	0.18
	Bu	1366	1282	2.19
	Bg	1372	1288	0.00
	Ag	1457	1367	0.00
	Bu	1476	1385	6.17
	Ag	1476	1386	0.00
	Ag	1553	1458	0.00
	Bu	1554	1458	2.58
	Bg	1560	1464	0.00
	Au	1561	1465	13.73
	Ag	1566	1469	0.00
	Bu	1575	1478	6.31
	Ag	3081	2892	0.00
	Bu	3088	2899	43.31
	Bu	3095	2905	61.47
	Ag	3096	2906	0.00
	Bg	3112	2921	0.00
	Au	3133	2940	27.01
	Bg	3171	2976	0.00
	Au	3173	2978	96.07
	Ag	3176	2981	0.00
	Bu	3176	2981	68.30

Unscaled Zero Point Vibrational Energy (zpe) 29801.3 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 27971.5 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 MP3/6-31G*

A	B	C
0.78103	0.12107	0.11368

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.638	0.000
C2	0.422	-0.638	0.000
C3	0.422	1.912	0.000
C4	-0.422	-1.912	0.000
H5	-1.081	0.632	0.878
H6	-1.081	0.632	-0.878
H7	1.081	-0.632	0.878
H8	1.081	-0.632	-0.878
H9	-0.206	2.808	0.000
H10	1.067	1.952	0.885
H11	1.067	1.952	-0.885
H12	0.206	-2.808	0.000
H13	-1.067	-1.952	0.885
H14	-1.067	-1.952	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5295	1.5287	2.5493	1.0979	1.0979	2.1550	2.1550	2.1812	2.1748	2.1748	3.5024	2.8118	2.8118
C2	1.5295		2.5493	1.5287	2.1550	2.1550	1.0979	1.0979	3.5024	2.8118	2.8118	2.1812	2.1748	2.1748
C3	1.5287	2.5493		3.9156	2.1608	2.1608	2.7707	2.7707	1.0946	1.0954	1.0954	4.7247	4.2347	4.2347
C4	2.5493	1.5287	3.9156		2.7707	2.7707	2.1608	2.1608	4.7247	4.2347	4.2347	1.0946	1.0954	1.0954
H5	1.0979	2.1550	2.1608	2.7707		1.7565	2.5049	3.0594	2.5043	2.5215	3.0766	3.7767	2.5847	3.1286
H6	1.0979	2.1550	2.1608	2.7707	1.7565		3.0594	2.5049	2.5043	3.0766	2.5215	3.7767	3.1286	2.5847
H7	2.1550	1.0979	2.7707	2.1608	2.5049	3.0594		1.7565	3.7767	2.5847	3.1286	2.5043	2.5215	3.0766
H8	2.1550	1.0979	2.7707	2.1608	3.0594	2.5049	1.7565		3.7767	3.1286	2.5847	2.5043	3.0766	2.5215
H9	2.1812	3.5024	1.0946	4.7247	2.5043	2.5043	3.7767	3.7767		1.7706	1.7706	5.6311	4.9179	4.9179
H10	2.1748	2.8118	1.0954	4.2347	2.5215	3.0766	2.5847	3.1286	1.7706		1.7693	4.9179	4.4500	4.7888
H11	2.1748	2.8118	1.0954	4.2347	3.0766	2.5215	3.1286	2.5847	1.7706	1.7693		4.9179	4.7888	4.4500
H12	3.5024	2.1812	4.7247	1.0946	3.7767	3.7767	2.5043	2.5043	5.6311	4.9179	4.9179		1.7706	1.7706
H13	2.8118	2.1748	4.2347	1.0954	2.5847	3.1286	2.5215	3.0766	4.9179	4.4500	4.7888	1.7706		1.7693
H14	2.8118	2.1748	4.2347	1.0954	3.1286	2.5847	3.0766	2.5215	4.9179	4.7888	4.4500	1.7706	1.7693

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.937		C1	C2	H7	109.107
C1	C2	H8	109.107		C1	C3	H9	111.426
C1	C3	H11	110.867		C1	C3	H12	30.917
C2	C1	C3	112.937		C2	C1	H5	109.107
C2	C1	H6	109.107		C2	C4	H10	17.275
C2	C4	H13	110.867		C2	C4	H14	110.867
C3	C1	H5	109.611		C3	C1	H6	109.611
C4	C2	H7	109.611		C4	C2	H8	109.611
H5	C1	H6	106.243		H7	C2	H8	106.243
H9	C3	H11	107.903		H9	C3	H12	142.343
H10	C4	H13	94.142		H10	C4	H14	114.182
H11	C3	H12	93.675		H13	C4	H14	107.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-157.870131
Energy at 298.15K
Nuclear repulsion energy	132.338510

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 MP3/6-31G*

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	3186	2991	32.33
2	A	3172	2977	0.75
3	A	3124	2932	24.49
4	A	3100	2909	18.60
5	A	3086	2897	22.11
6	A	1573	1476	0.80
7	A	1568	1472	4.79
8	A	1551	1456	0.19
9	A	1476	1386	4.15
10	A	1439	1351	0.15
11	A	1357	1273	0.38
12	A	1245	1168	0.06
13	A	1136	1066	0.03
14	A	1029	966	0.17
15	A	866	812	0.01
16	A	823	773	1.64
17	A	330	310	0.02
18	A	278	261	0.02
19	A	114	107	0.01
20	B	3178	2983	48.42
21	B	3173	2978	74.70
22	B	3129	2937	29.72
23	B	3097	2907	19.71
24	B	3085	2895	25.92
25	B	1568	1472	11.49
26	B	1560	1464	7.01
27	B	1549	1454	0.72
28	B	1479	1388	6.73
29	B	1420	1333	1.90
30	B	1334	1252	0.30
31	B	1197	1123	2.59
32	B	1008	947	0.36
33	B	998	937	3.27
34	B	770	723	3.85
35	B	449	422	0.39
36	B	223	209	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29834.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 28002.5 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 MP3/6-31G*

A	B	C
0.78103	0.12107	0.11368

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability