All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CCSD(T)/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.009871
Energy at 298.15K	-158.020439
HF Energy	-157.313460
Nuclear repulsion energy	129.501283

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(T)/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	112	108
	Au	219	211
	Bu	254	244
	Bg	255	245
	Ag	421	405
	Au	723	695
	Bg	796	766
	Ag	841	809
	Au	943	908
	Bu	963	927
	Bu	1027	989
	Ag	1078	1038
	Ag	1161	1117
	Bg	1194	1149
	Au	1271	1224
	Bu	1299	1250
	Bg	1312	1263
	Ag	1381	1329
	Bu	1393	1340
	Ag	1393	1341
	Ag	1466	1411
	Bu	1469	1414
	Bg	1479	1423
	Au	1480	1425
	Ag	1483	1427
	Bu	1489	1433
	Ag	2996	2883
	Bu	3002	2890
	Bu	3008	2896
	Ag	3010	2897
	Bg	3026	2912
	Au	3047	2933
	Bg	3082	2966
	Au	3085	2970
	Ag	3090	2974
	Bu	3090	2974

Unscaled Zero Point Vibrational Energy (zpe) 28667.1 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 27592.1 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(T)/aug-cc-pVDZ

A	B	C
0.76590	0.11958	0.11225

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

Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.641	0.000
C2	0.427	-0.641	0.000
C3	0.427	1.923	0.000
C4	-0.427	-1.923	0.000
H5	-1.091	0.635	0.888
H6	-1.091	0.635	-0.888
H7	1.091	-0.635	0.888
H8	1.091	-0.635	-0.888
H9	-0.205	2.830	0.000
H10	1.078	1.963	0.894
H11	1.078	1.963	-0.894
H12	0.205	-2.830	0.000
H13	-1.078	-1.963	0.894
H14	-1.078	-1.963	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5398	1.5398	2.5635	1.1090	1.1090	2.1724	2.1724	2.2006	2.1931	2.1931	3.5280	2.8287	2.8287
C2	1.5398		2.5635	1.5398	2.1724	2.1724	1.1090	1.1090	3.5280	2.8287	2.8287	2.2006	2.1931	2.1931
C3	1.5398	2.5635		3.9388	2.1791	2.1791	2.7879	2.7879	1.1055	1.1068	1.1068	4.7580	4.2612	4.2612
C4	2.5635	1.5398	3.9388		2.7879	2.7879	2.1791	2.1791	4.7580	4.2612	4.2612	1.1055	1.1068	1.1068
H5	1.1090	2.1724	2.1791	2.7879		1.7764	2.5244	3.0867	2.5282	2.5426	3.1050	3.8047	2.5978	3.1504
H6	1.1090	2.1724	2.1791	2.7879	1.7764		3.0867	2.5244	2.5282	3.1050	2.5426	3.8047	3.1504	2.5978
H7	2.1724	1.1090	2.7879	2.1791	2.5244	3.0867		1.7764	3.8047	2.5978	3.1504	2.5282	2.5426	3.1050
H8	2.1724	1.1090	2.7879	2.1791	3.0867	2.5244	1.7764		3.8047	3.1504	2.5978	2.5282	3.1050	2.5426
H9	2.2006	3.5280	1.1055	4.7580	2.5282	2.5282	3.8047	3.8047		1.7880	1.7880	5.6752	4.9531	4.9531
H10	2.1931	2.8287	1.1068	4.2612	2.5426	3.1050	2.5978	3.1504	1.7880		1.7880	4.9531	4.4782	4.8220
H11	2.1931	2.8287	1.1068	4.2612	3.1050	2.5426	3.1504	2.5978	1.7880	1.7880		4.9531	4.8220	4.4782
H12	3.5280	2.2006	4.7580	1.1055	3.8047	3.8047	2.5282	2.5282	5.6752	4.9531	4.9531		1.7880	1.7880
H13	2.8287	2.1931	4.2612	1.1068	2.5978	3.1504	2.5426	3.1050	4.9531	4.4782	4.8220	1.7880		1.7880
H14	2.8287	2.1931	4.2612	1.1068	3.1504	2.5978	3.1050	2.5426	4.9531	4.8220	4.4782	1.7880	1.7880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.699		C1	C2	H7	109.121
C1	C2	H8	109.121		C1	C3	H9	111.527
C1	C3	H11	110.861		C1	C3	H12	30.977
C2	C1	C3	112.699		C2	C1	H5	109.121
C2	C1	H6	109.121		C2	C4	H10	17.325
C2	C4	H13	110.861		C2	C4	H14	110.861
C3	C1	H5	109.638		C3	C1	H6	109.638
C4	C2	H7	109.638		C4	C2	H8	109.638
H5	C1	H6	106.427		H7	C2	H8	106.427
H9	C3	H11	107.840		H9	C3	H12	142.504
H10	C4	H13	94.082		H10	C4	H14	114.213
H11	C3	H12	93.641		H13	C4	H14	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.008957
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(T)/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)/aug-cc-pVDZ

A	B	C
0.76590	0.11958	0.11225

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

Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability