All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-158.126136
Energy at 298.15K	-158.136794
HF Energy	-157.355567
Nuclear repulsion energy	130.840170

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	117	112	0.01
	Au	225	215	0.00
	Bu	257	246	0.01
	Bg	260	249	0.00
	Ag	427	408	0.00
	Au	740	707	2.28
	Bg	816	780	0.00
	Ag	857	819	0.00
	Au	968	925	0.62
	Bu	989	945	4.09
	Bu	1042	996	0.02
	Ag	1093	1045	0.00
	Ag	1188	1135	0.00
	Bg	1226	1172	0.00
	Au	1305	1247	0.23
	Bu	1336	1276	2.66
	Bg	1347	1287	0.00
	Ag	1417	1354	0.00
	Ag	1430	1367	0.00
	Bu	1431	1367	4.53
	Ag	1506	1439	0.00
	Bu	1511	1444	1.27
	Bg	1518	1451	0.00
	Au	1520	1452	12.39
	Ag	1525	1457	0.00
	Bu	1530	1462	7.08
	Ag	3036	2901	0.00
	Bu	3042	2907	29.53
	Bu	3045	2910	85.15
	Ag	3046	2911	0.00
	Bg	3060	2924	0.00
	Au	3081	2944	16.99
	Bg	3113	2975	0.00
	Au	3117	2979	109.01
	Ag	3120	2981	0.00
	Bu	3120	2982	74.55

Unscaled Zero Point Vibrational Energy (zpe) 29180.8 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 27882.2 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/cc-pVTZ

A	B	C
0.78422	0.12172	0.11424

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.636	0.000
C2	0.423	-0.636	0.000
C3	0.423	1.907	0.000
C4	-0.423	-1.907	0.000
H5	-1.078	0.630	0.875
H6	-1.078	0.630	-0.875
H7	1.078	-0.630	0.875
H8	1.078	-0.630	-0.875
H9	-0.200	2.802	0.000
H10	1.066	1.946	0.881
H11	1.066	1.946	-0.881
H12	0.200	-2.802	0.000
H13	-1.066	-1.946	0.881
H14	-1.066	-1.946	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5266	1.5262	2.5423	1.0939	1.0939	2.1497	2.1497	2.1781	2.1700	2.1700	3.4939	2.8028	2.8028
C2	1.5266		2.5423	1.5262	2.1497	2.1497	1.0939	1.0939	3.4939	2.8028	2.8028	2.1781	2.1700	2.1700
C3	1.5262	2.5423		3.9057	2.1562	2.1562	2.7624	2.7624	1.0907	1.0918	1.0918	4.7143	4.2232	4.2232
C4	2.5423	1.5262	3.9057		2.7624	2.7624	2.1562	2.1562	4.7143	4.2232	4.2232	1.0907	1.0918	1.0918
H5	1.0939	2.1497	2.1562	2.7624		1.7508	2.4980	3.0504	2.5016	2.5161	3.0686	3.7658	2.5761	3.1179
H6	1.0939	2.1497	2.1562	2.7624	1.7508		3.0504	2.4980	2.5016	3.0686	2.5161	3.7658	3.1179	2.5761
H7	2.1497	1.0939	2.7624	2.1562	2.4980	3.0504		1.7508	3.7658	2.5761	3.1179	2.5016	2.5161	3.0686
H8	2.1497	1.0939	2.7624	2.1562	3.0504	2.4980	1.7508		3.7658	3.1179	2.5761	2.5016	3.0686	2.5161
H9	2.1781	3.4939	1.0907	4.7143	2.5016	2.5016	3.7658	3.7658		1.7639	1.7639	5.6190	4.9066	4.9066
H10	2.1700	2.8028	1.0918	4.2232	2.5161	3.0686	2.5761	3.1179	1.7639		1.7624	4.9066	4.4377	4.7749
H11	2.1700	2.8028	1.0918	4.2232	3.0686	2.5161	3.1179	2.5761	1.7639	1.7624		4.9066	4.7749	4.4377
H12	3.4939	2.1781	4.7143	1.0907	3.7658	3.7658	2.5016	2.5016	5.6190	4.9066	4.9066		1.7639	1.7639
H13	2.8028	2.1700	4.2232	1.0918	2.5761	3.1179	2.5161	3.0686	4.9066	4.4377	4.7749	1.7639		1.7624
H14	2.8028	2.1700	4.2232	1.0918	3.1179	2.5761	3.0686	2.5161	4.9066	4.7749	4.4377	1.7639	1.7624

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.768		C1	C2	H7	109.123
C1	C2	H8	109.123		C1	C3	H9	111.596
C1	C3	H11	110.878		C1	C3	H12	30.911
C2	C1	C3	112.768		C2	C1	H5	109.123
C2	C1	H6	109.123		C2	C4	H10	17.289
C2	C4	H13	110.878		C2	C4	H14	110.878
C3	C1	H5	109.656		C3	C1	H6	109.656
C4	C2	H7	109.656		C4	C2	H8	109.656
H5	C1	H6	106.306		H7	C2	H8	106.306
H9	C3	H11	107.848		H9	C3	H12	142.507
H10	C4	H13	94.144		H10	C4	H14	114.147
H11	C3	H12	93.667		H13	C4	H14	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-158.125109
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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVTZ

A	B	C
0.78422	0.12172	0.11424

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability