All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-157.990684
Energy at 298.15K	-158.001321
HF Energy	-157.308720
Nuclear repulsion energy	129.717832

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(T)=FULL/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	118	113	0.00
	Au	230	221	0.00
	Bu	255	245	0.00
	Bg	269	258	0.00
	Ag	425	407	0.00
	Au	735	705	0.00
	Bg	805	772	0.00
	Ag	853	818	0.00
	Au	953	914	0.00
	Bu	975	935	0.00
	Bu	1042	999	0.00
	Ag	1093	1049	0.00
	Ag	1172	1124	0.00
	Bg	1207	1157	0.00
	Au	1284	1231	0.00
	Bu	1311	1257	0.00
	Bg	1324	1270	0.00
	Ag	1397	1339	0.00
	Bu	1411	1353	0.00
	Ag	1417	1358	0.00
	Ag	1477	1417	0.00
	Bu	1482	1421	0.00
	Bg	1490	1428	0.00
	Au	1491	1430	0.00
	Ag	1496	1435	0.00
	Bu	1500	1439	0.00
	Ag	3026	2902	0.00
	Bu	3031	2907	0.00
	Bu	3039	2915	0.00
	Ag	3041	2917	0.00
	Bg	3060	2935	0.00
	Au	3081	2955	0.00
	Bg	3121	2993	0.00
	Au	3124	2996	0.00
	Ag	3127	2999	0.00
	Bu	3128	2999	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28994.9 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 27806.1 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 QCISD(T)=FULL/cc-pVDZ

A	B	C
0.76925	0.12001	0.11268

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

Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.640	0.000
C2	0.424	-0.640	0.000
C3	0.424	1.919	0.000
C4	-0.424	-1.919	0.000
H5	-1.090	0.634	0.887
H6	-1.090	0.634	-0.887
H7	1.090	-0.634	0.887
H8	1.090	-0.634	-0.887
H9	-0.209	2.825	0.000
H10	1.076	1.960	0.893
H11	1.076	1.960	-0.893
H12	0.209	-2.825	0.000
H13	-1.076	-1.960	0.893
H14	-1.076	-1.960	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5356	1.5347	2.5591	1.1094	1.1094	2.1689	2.1689	2.1959	2.1891	2.1891	3.5227	2.8258	2.8258
C2	1.5356		2.5591	1.5347	2.1689	2.1689	1.1094	1.1094	3.5227	2.8258	2.8258	2.1959	2.1891	2.1891
C3	1.5347	2.5591		3.9308	2.1749	2.1749	2.7841	2.7841	1.1054	1.1067	1.1067	4.7494	4.2543	4.2543
C4	2.5591	1.5347	3.9308		2.7841	2.7841	2.1749	2.1749	4.7494	4.2543	4.2543	1.1054	1.1067	1.1067
H5	1.1094	2.1689	2.1749	2.7841		1.7745	2.5225	3.0841	2.5228	2.5398	3.1017	3.8006	2.5949	3.1470
H6	1.1094	2.1689	2.1749	2.7841	1.7745		3.0841	2.5225	2.5228	3.1017	2.5398	3.8006	3.1470	2.5949
H7	2.1689	1.1094	2.7841	2.1749	2.5225	3.0841		1.7745	3.8006	2.5949	3.1470	2.5228	2.5398	3.1017
H8	2.1689	1.1094	2.7841	2.1749	3.0841	2.5225	1.7745		3.8006	3.1470	2.5949	2.5228	3.1017	2.5398
H9	2.1959	3.5227	1.1054	4.7494	2.5228	2.5228	3.8006	3.8006		1.7880	1.7880	5.6662	4.9451	4.9451
H10	2.1891	2.8258	1.1067	4.2543	2.5398	3.1017	2.5949	3.1470	1.7880		1.7865	4.9451	4.4727	4.8163
H11	2.1891	2.8258	1.1067	4.2543	3.1017	2.5398	3.1470	2.5949	1.7880	1.7865		4.9451	4.8163	4.4727
H12	3.5227	2.1959	4.7494	1.1054	3.8006	3.8006	2.5228	2.5228	5.6662	4.9451	4.9451		1.7880	1.7880
H13	2.8258	2.1891	4.2543	1.1067	2.5949	3.1470	2.5398	3.1017	4.9451	4.4727	4.8163	1.7880		1.7865
H14	2.8258	2.1891	4.2543	1.1067	3.1470	2.5949	3.1017	2.5398	4.9451	4.8163	4.4727	1.7880	1.7865

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.917		C1	C2	H7	109.109
C1	C2	H8	109.109		C1	C3	H9	111.523
C1	C3	H11	110.901		C1	C3	H12	30.953
C2	C1	C3	112.917		C2	C1	H5	109.109
C2	C1	H6	109.109		C2	C4	H10	17.280
C2	C4	H13	110.901		C2	C4	H14	110.901
C3	C1	H5	109.632		C3	C1	H6	109.632
C4	C2	H7	109.632		C4	C2	H8	109.632
H5	C1	H6	106.218		H7	C2	H8	106.218
H9	C3	H11	107.858		H9	C3	H12	142.476
H10	C4	H13	94.149		H10	C4	H14	114.286
H11	C3	H12	93.671		H13	C4	H14	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-157.989592
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 QCISD(T)=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD(T)=FULL/cc-pVDZ

A	B	C
0.76925	0.12001	0.11268

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

Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability