All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.988507
Energy at 298.15K	-157.999132
HF Energy	-157.313906
Nuclear repulsion energy	129.695521

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 CCSD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	116	112	0.01
	Au	224	216	0.00
	Bu	257	248	0.00
	Bg	259	250	0.00
	Ag	426	410	0.00
	Au	730	703	1.67
	Bg	805	776	0.00
	Ag	850	819	0.00
	Au	954	919	0.41
	Bu	974	938	2.96
	Bu	1038	1000	0.17
	Ag	1089	1050	0.00
	Ag	1173	1131	0.00
	Bg	1208	1163	0.00
	Au	1285	1238	0.31
	Bu	1314	1266	3.56
	Bg	1325	1277	0.00
	Ag	1397	1346	0.00
	Bu	1408	1357	3.00
	Ag	1411	1360	0.00
	Ag	1480	1426	0.00
	Bu	1482	1428	1.40
	Bg	1491	1436	0.00
	Au	1492	1437	11.02
	Ag	1496	1441	0.00
	Bu	1502	1447	5.51
	Ag	3019	2908	0.00
	Bu	3025	2914	53.08
	Bu	3029	2918	74.86
	Ag	3031	2920	0.00
	Bg	3048	2936	0.00
	Au	3069	2956	21.16
	Bg	3100	2987	0.00
	Au	3104	2991	118.57
	Ag	3108	2994	0.00
	Bu	3109	2995	82.79

Unscaled Zero Point Vibrational Energy (zpe) 28914.0 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 27855.8 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 CCSD/aug-cc-pVDZ

A	B	C
0.76892	0.11987	0.11254

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	0.640	0.000
C2	0.426	-0.640	0.000
C3	0.426	1.920	0.000
C4	-0.426	-1.920	0.000
H5	-1.088	0.636	0.886
H6	-1.088	0.636	-0.886
H7	1.088	-0.636	0.886
H8	1.088	-0.636	-0.886
H9	-0.207	2.825	0.000
H10	1.076	1.961	0.893
H11	1.076	1.961	-0.893
H12	0.207	-2.825	0.000
H13	-1.076	-1.961	0.893
H14	-1.076	-1.961	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5375	1.5372	2.5607	1.1070	1.1070	2.1693	2.1693	2.1959	2.1899	2.1899	3.5227	2.8264	2.8264
C2	1.5375		2.5607	1.5372	2.1693	2.1693	1.1070	1.1070	3.5227	2.8264	2.8264	2.1959	2.1899	2.1899
C3	1.5372	2.5607		3.9340	2.1745	2.1745	2.7855	2.7855	1.1038	1.1050	1.1050	4.7507	4.2567	4.2567
C4	2.5607	1.5372	3.9340		2.7855	2.7855	2.1745	2.1745	4.7507	4.2567	4.2567	1.1038	1.1050	1.1050
H5	1.1070	2.1693	2.1745	2.7855		1.7730	2.5210	3.0820	2.5214	2.5379	3.0994	3.8002	2.5972	3.1481
H6	1.1070	2.1693	2.1745	2.7855	1.7730		3.0820	2.5210	2.5214	3.0994	2.5379	3.8002	3.1481	2.5972
H7	2.1693	1.1070	2.7855	2.1745	2.5210	3.0820		1.7730	3.8002	2.5972	3.1481	2.5214	2.5379	3.0994
H8	2.1693	1.1070	2.7855	2.1745	3.0820	2.5210	1.7730		3.8002	3.1481	2.5972	2.5214	3.0994	2.5379
H9	2.1959	3.5227	1.1038	4.7507	2.5214	2.5214	3.8002	3.8002		1.7853	1.7853	5.6656	4.9461	4.9461
H10	2.1899	2.8264	1.1050	4.2567	2.5379	3.0994	2.5972	3.1481	1.7853		1.7851	4.9461	4.4741	4.8171
H11	2.1899	2.8264	1.1050	4.2567	3.0994	2.5379	3.1481	2.5972	1.7853	1.7851		4.9461	4.8171	4.4741
H12	3.5227	2.1959	4.7507	1.1038	3.8002	3.8002	2.5214	2.5214	5.6656	4.9461	4.9461		1.7853	1.7853
H13	2.8264	2.1899	4.2567	1.1050	2.5972	3.1481	2.5379	3.0994	4.9461	4.4741	4.8171	1.7853		1.7851
H14	2.8264	2.1899	4.2567	1.1050	3.1481	2.5972	3.0994	2.5379	4.9461	4.8171	4.4741	1.7853	1.7851

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.777		C1	C2	H7	109.151
C1	C2	H8	109.151		C1	C3	H9	111.439
C1	C3	H11	110.894		C1	C3	H12	30.975
C2	C1	C3	112.777		C2	C1	H5	109.151
C2	C1	H6	109.151		C2	C4	H10	17.313
C2	C4	H13	110.894		C2	C4	H14	110.894
C3	C1	H5	109.571		C3	C1	H6	109.571
C4	C2	H7	109.571		C4	C2	H8	109.571
H5	C1	H6	106.419		H7	C2	H8	106.419
H9	C3	H11	107.854		H9	C3	H12	142.415
H10	C4	H13	94.128		H10	C4	H14	114.250
H11	C3	H12	93.680		H13	C4	H14	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-157.987514
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 CCSD/aug-cc-pVDZ

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	3119	3004	37.28
2	A	3104	2990	1.94
3	A	3063	2951	28.51
4	A	3034	2923	19.42
5	A	3024	2913	28.91
6	A	1506	1450	0.80
7	A	1498	1444	3.28
8	A	1480	1426	0.13
9	A	1409	1358	2.36
10	A	1382	1331	0.25
11	A	1308	1260	0.24
12	A	1197	1153	0.07
13	A	1108	1067	0.10
14	A	991	955	0.15
15	A	841	810	0.02
16	A	797	767	0.90
17	A	319	308	0.01
18	A	276	266	0.01
19	A	111	107	0.00
20	B	3111	2997	60.69
21	B	3105	2991	90.38
22	B	3067	2955	28.33
23	B	3031	2920	24.97
24	B	3023	2912	31.67
25	B	1497	1442	9.80
26	B	1491	1436	4.81
27	B	1477	1423	0.18
28	B	1414	1362	5.15
29	B	1365	1315	2.21
30	B	1284	1237	0.42
31	B	1156	1113	1.34
32	B	981	945	1.05
33	B	961	926	1.09
34	B	743	716	1.93
35	B	435	419	0.14
36	B	214	206	0.02

Unscaled Zero Point Vibrational Energy (zpe) 28960.5 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 27900.5 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 CCSD/aug-cc-pVDZ

A	B	C
0.76892	0.11987	0.11254

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability