All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-157.883108
Energy at 298.15K	-157.893807
HF Energy	-157.297439
Nuclear repulsion energy	130.320208

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 QCISD/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	123	118	0.00
	Au	232	221	0.00
	Bu	267	254	0.03
	Bg	269	256	0.00
	Ag	436	415	0.00
	Au	749	713	3.00
	Bg	833	793	0.00
	Ag	869	827	0.00
	Au	986	939	0.92
	Bu	1004	956	5.62
	Bu	1057	1007	0.16
	Ag	1108	1055	0.00
	Ag	1204	1147	0.00
	Bg	1253	1194	0.00
	Au	1327	1263	0.20
	Bu	1359	1294	2.51
	Bg	1364	1299	0.00
	Ag	1448	1379	0.00
	Bu	1467	1397	5.05
	Ag	1467	1397	0.00
	Ag	1542	1469	0.00
	Bu	1543	1469	2.27
	Bg	1549	1475	0.00
	Au	1550	1476	12.40
	Ag	1555	1481	0.00
	Bu	1564	1489	5.30
	Ag	3043	2898	0.00
	Bu	3050	2904	49.69
	Bu	3058	2912	63.30
	Ag	3059	2913	0.00
	Bg	3072	2925	0.00
	Au	3092	2945	27.23
	Bg	3130	2981	0.00
	Au	3133	2984	107.56
	Ag	3135	2985	0.00
	Bu	3135	2986	76.85

Unscaled Zero Point Vibrational Energy (zpe) 29514.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 28106.8 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 QCISD/6-31G*

A	B	C
0.77849	0.12081	0.11343

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.638	0.000
C2	0.423	-0.638	0.000
C3	0.423	1.913	0.000
C4	-0.423	-1.913	0.000
H5	-1.083	0.633	0.880
H6	-1.083	0.633	-0.880
H7	1.083	-0.633	0.880
H8	1.083	-0.633	-0.880
H9	-0.207	2.812	0.000
H10	1.069	1.955	0.887
H11	1.069	1.955	-0.887
H12	0.207	-2.812	0.000
H13	-1.069	-1.955	0.887
H14	-1.069	-1.955	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5307	1.5300	2.5516	1.1006	1.1006	2.1584	2.1584	2.1848	2.1785	2.1785	3.5074	2.8160	2.8160
C2	1.5307		2.5516	1.5300	2.1584	2.1584	1.1006	1.1006	3.5074	2.8160	2.8160	2.1848	2.1785	2.1785
C3	1.5300	2.5516		3.9192	2.1637	2.1637	2.7743	2.7743	1.0973	1.0981	1.0981	4.7307	4.2401	4.2401
C4	2.5516	1.5300	3.9192		2.7743	2.7743	2.1637	2.1637	4.7307	4.2401	4.2401	1.0973	1.0981	1.0981
H5	1.1006	2.1584	2.1637	2.7743		1.7604	2.5096	3.0655	2.5082	2.5260	3.0826	3.7829	2.5885	3.1340
H6	1.1006	2.1584	2.1637	2.7743	1.7604		3.0655	2.5096	2.5082	3.0826	2.5260	3.7829	3.1340	2.5885
H7	2.1584	1.1006	2.7743	2.1637	2.5096	3.0655		1.7604	3.7829	2.5885	3.1340	2.5082	2.5260	3.0826
H8	2.1584	1.1006	2.7743	2.1637	3.0655	2.5096	1.7604		3.7829	3.1340	2.5885	2.5082	3.0826	2.5260
H9	2.1848	3.5074	1.0973	4.7307	2.5082	2.5082	3.7829	3.7829		1.7744	1.7744	5.6397	4.9253	4.9253
H10	2.1785	2.8160	1.0981	4.2401	2.5260	3.0826	2.5885	3.1340	1.7744		1.7733	4.9253	4.4569	4.7967
H11	2.1785	2.8160	1.0981	4.2401	3.0826	2.5260	3.1340	2.5885	1.7744	1.7733		4.9253	4.7967	4.4569
H12	3.5074	2.1848	4.7307	1.0973	3.7829	3.7829	2.5082	2.5082	5.6397	4.9253	4.9253		1.7744	1.7744
H13	2.8160	2.1785	4.2401	1.0981	2.5885	3.1340	2.5260	3.0826	4.9253	4.4569	4.7967	1.7744		1.7733
H14	2.8160	2.1785	4.2401	1.0981	3.1340	2.5885	3.0826	2.5260	4.9253	4.7967	4.4569	1.7744	1.7733

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.956		C1	C2	H7	109.130
C1	C2	H8	109.130		C1	C3	H9	111.460
C1	C3	H11	110.912		C1	C3	H12	30.919
C2	C1	C3	112.956		C2	C1	H5	109.130
C2	C1	H6	109.130		C2	C4	H10	17.272
C2	C4	H13	110.912		C2	C4	H14	110.912
C3	C1	H5	109.597		C3	C1	H6	109.597
C4	C2	H7	109.597		C4	C2	H8	109.597
H5	C1	H6	106.204		H7	C2	H8	106.204
H9	C3	H11	107.851		H9	C3	H12	142.379
H10	C4	H13	94.185		H10	C4	H14	114.247
H11	C3	H12	93.719		H13	C4	H14	107.697

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-157.881962
Energy at 298.15K
Nuclear repulsion energy	132.148322

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 QCISD/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	3147	2997	36.74
2	A	3131	2982	0.42
3	A	3083	2936	26.14
4	A	3063	2917	18.37
5	A	3048	2903	25.83
6	A	1562	1488	0.79
7	A	1558	1483	4.09
8	A	1540	1467	0.19
9	A	1467	1397	3.43
10	A	1430	1361	0.24
11	A	1348	1284	0.33
12	A	1237	1178	0.06
13	A	1128	1074	0.03
14	A	1023	974	0.16
15	A	859	818	0.01
16	A	818	779	1.46
17	A	329	313	0.02
18	A	277	264	0.02
19	A	113	108	0.01
20	B	3138	2988	53.44
21	B	3132	2983	83.64
22	B	3088	2941	32.89
23	B	3060	2914	21.61
24	B	3045	2900	26.96
25	B	1557	1483	10.15
26	B	1549	1475	6.24
27	B	1539	1465	0.62
28	B	1470	1400	6.03
29	B	1413	1346	2.27
30	B	1325	1262	0.31
31	B	1190	1133	2.35
32	B	1001	953	0.26
33	B	993	945	3.02
34	B	766	730	3.43
35	B	447	425	0.34
36	B	222	211	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29548.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 28138.9 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 QCISD/6-31G*

A	B	C
0.77849	0.12081	0.11343

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability