All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-158.300335
Energy at 298.15K
HF Energy	-158.073332
Nuclear repulsion energy	130.682478

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 B2PLYP=FULLultrafine/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	124	124	0.01
	Au	229	229	0.00
	Bu	258	258	0.07
	Bg	269	269	0.00
	Ag	427	427	0.00
	Au	743	743	3.36
	Bg	818	818	0.00
	Ag	856	856	0.00
	Au	971	971	1.02
	Bu	990	990	5.19
	Bu	1037	1037	0.05
	Ag	1087	1087	0.00
	Ag	1185	1185	0.00
	Bg	1226	1226	0.00
	Au	1306	1306	0.09
	Bu	1335	1335	5.44
	Bg	1349	1349	0.00
	Ag	1412	1412	0.00
	Ag	1428	1428	0.00
	Bu	1430	1430	2.63
	Ag	1507	1507	0.00
	Bu	1513	1513	1.16
	Bg	1522	1522	0.00
	Au	1524	1524	10.61
	Ag	1528	1528	0.00
	Bu	1534	1534	4.41
	Ag	3049	3049	0.00
	Bu	3057	3057	40.49
	Bu	3065	3065	66.72
	Ag	3066	3066	0.00
	Bg	3078	3078	0.00
	Au	3100	3100	22.92
	Bg	3139	3139	0.00
	Au	3142	3142	91.97
	Ag	3143	3143	0.00
	Bu	3144	3144	65.54

Unscaled Zero Point Vibrational Energy (zpe) 29294.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29294.7 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.78398	0.12129	0.11387

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.637	0.000
C2	0.422	-0.637	0.000
C3	0.422	1.910	0.000
C4	-0.422	-1.910	0.000
H5	-1.080	0.632	0.875
H6	-1.080	0.632	-0.875
H7	1.080	-0.632	0.875
H8	1.080	-0.632	-0.875
H9	-0.203	2.805	0.000
H10	1.066	1.953	0.882
H11	1.066	1.953	-0.882
H12	0.203	-2.805	0.000
H13	-1.066	-1.953	0.882
H14	-1.066	-1.953	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5280	1.5272	2.5468	1.0952	1.0952	2.1525	2.1525	2.1795	2.1733	2.1733	3.4985	2.8106	2.8106
C2	1.5280		2.5468	1.5272	2.1525	2.1525	1.0952	1.0952	3.4985	2.8106	2.8106	2.1795	2.1733	2.1733
C3	1.5272	2.5468		3.9119	2.1574	2.1574	2.7680	2.7680	1.0918	1.0927	1.0927	4.7203	4.2323	4.2323
C4	2.5468	1.5272	3.9119		2.7680	2.7680	2.1574	2.1574	4.7203	4.2323	4.2323	1.0918	1.0927	1.0927
H5	1.0952	2.1525	2.1574	2.7680		1.7508	2.5029	3.0545	2.5017	2.5199	3.0719	3.7721	2.5852	3.1257
H6	1.0952	2.1525	2.1574	2.7680	1.7508		3.0545	2.5029	2.5017	3.0719	2.5199	3.7721	3.1257	2.5852
H7	2.1525	1.0952	2.7680	2.1574	2.5029	3.0545		1.7508	3.7721	2.5852	3.1257	2.5017	2.5199	3.0719
H8	2.1525	1.0952	2.7680	2.1574	3.0545	2.5029	1.7508		3.7721	3.1257	2.5852	2.5017	3.0719	2.5199
H9	2.1795	3.4985	1.0918	4.7203	2.5017	2.5017	3.7721	3.7721		1.7645	1.7645	5.6253	4.9156	4.9156
H10	2.1733	2.8106	1.0927	4.2323	2.5199	3.0719	2.5852	3.1257	1.7645		1.7631	4.9156	4.4499	4.7864
H11	2.1733	2.8106	1.0927	4.2323	3.0719	2.5199	3.1257	2.5852	1.7645	1.7631		4.9156	4.7864	4.4499
H12	3.4985	2.1795	4.7203	1.0918	3.7721	3.7721	2.5017	2.5017	5.6253	4.9156	4.9156		1.7645	1.7645
H13	2.8106	2.1733	4.2323	1.0927	2.5852	3.1257	2.5199	3.0719	4.9156	4.4499	4.7864	1.7645		1.7631
H14	2.8106	2.1733	4.2323	1.0927	3.1257	2.5852	3.0719	2.5199	4.9156	4.7864	4.4499	1.7645	1.7631

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.938		C1	C2	H7	109.164
C1	C2	H8	109.164		C1	C3	H9	111.564
C1	C3	H11	111.010		C1	C3	H12	30.878
C2	C1	C3	112.938		C2	C1	H5	109.164
C2	C1	H6	109.164		C2	C4	H10	17.257
C2	C4	H13	111.010		C2	C4	H14	111.010
C3	C1	H5	109.607		C3	C1	H6	109.607
C4	C2	H7	109.607		C4	C2	H8	109.607
H5	C1	H6	106.131		H7	C2	H8	106.131
H9	C3	H11	107.758		H9	C3	H12	142.442
H10	C4	H13	94.309		H10	C4	H14	114.282
H11	C3	H12	93.823		H13	C4	H14	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-158.071874
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 B2PLYP=FULLultrafine/6-31G(2df,p)

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	3154	3154	32.28
2	A	3140	3140	0.76
3	A	3092	3092	23.81
4	A	3070	3070	20.67
5	A	3055	3055	20.64
6	A	1535	1535	1.10
7	A	1528	1528	3.07
8	A	1508	1508	0.03
9	A	1431	1431	2.00
10	A	1396	1396	0.94
11	A	1329	1329	0.16
12	A	1212	1212	0.05
13	A	1107	1107	0.07
14	A	1003	1003	0.22
15	A	847	847	0.02
16	A	805	805	1.44
17	A	326	326	0.04
18	A	268	268	0.01
19	A	114	114	0.00
20	B	3146	3146	45.88
21	B	3141	3141	71.12
22	B	3097	3097	27.69
23	B	3067	3067	20.01
24	B	3053	3053	24.96
25	B	1529	1529	6.88
26	B	1521	1521	6.46
27	B	1505	1505	0.15
28	B	1431	1431	5.62
29	B	1388	1388	4.33
30	B	1306	1306	0.57
31	B	1169	1169	2.30
32	B	983	983	0.62
33	B	979	979	2.78
34	B	757	757	3.60
35	B	435	435	0.43
36	B	219	219	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29322.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29322.9 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.78398	0.12129	0.11387

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability