All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

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

	hartrees
Energy at 0K	-158.300342
Energy at 298.15K	-158.311010
HF Energy	-158.073339
Nuclear repulsion energy	130.684254

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=FULL/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	127	127	0.01
	Au	227	227	0.00
	Bu	258	258	0.07
	Bg	267	267	0.00
	Ag	427	427	0.00
	Au	743	743	3.35
	Bg	819	819	0.00
	Ag	855	855	0.00
	Au	972	972	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	1307	1307	0.08
	Bu	1336	1336	5.44
	Bg	1351	1351	0.00
	Ag	1412	1412	0.00
	Ag	1428	1428	0.00
	Bu	1430	1430	2.62
	Ag	1507	1507	0.00
	Bu	1513	1513	1.21
	Bg	1522	1522	0.00
	Au	1523	1523	10.62
	Ag	1529	1529	0.00
	Bu	1535	1535	4.35
	Ag	3050	3050	0.00
	Bu	3058	3058	39.38
	Bu	3066	3066	67.74
	Ag	3066	3066	0.00
	Bg	3079	3079	0.00
	Au	3101	3101	22.64
	Bg	3139	3139	0.00
	Au	3143	3143	92.28
	Ag	3143	3143	0.00
	Bu	3144	3144	65.63

Unscaled Zero Point Vibrational Energy (zpe) 29299.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29299.6 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=FULL/6-31G(2df,p)

A	B	C
0.78386	0.12131	0.11388

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

Geometric Data calculated at B2PLYP=FULL/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	-0.202	2.805	0.000
H10	1.066	1.953	0.882
H11	1.066	1.953	-0.882
H12	0.202	-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		1.5281	1.5273	2.5467	1.0952	1.0952	2.1525	2.1525	2.1796	2.1732	2.1732	3.4985	2.8102	2.8102
C2	1.5281		2.5467	1.5273	2.1525	2.1525	1.0952	1.0952	3.4985	2.8102	2.8102	2.1796	2.1732	2.1732
C3	1.5273	2.5467		3.9117	2.1575	2.1575	2.7678	2.7678	1.0918	1.0927	1.0927	4.7203	4.2319	4.2319
C4	2.5467	1.5273	3.9117		2.7678	2.7678	2.1575	2.1575	4.7203	4.2319	4.2319	1.0918	1.0927	1.0927
H5	1.0952	2.1525	2.1575	2.7678		1.7508	2.5030	3.0545	2.5019	2.5199	3.0719	3.7720	2.5847	3.1253
H6	1.0952	2.1525	2.1575	2.7678	1.7508		3.0545	2.5030	2.5019	3.0719	2.5199	3.7720	3.1253	2.5847
H7	2.1525	1.0952	2.7678	2.1575	2.5030	3.0545		1.7508	3.7720	2.5847	3.1253	2.5019	2.5199	3.0719
H8	2.1525	1.0952	2.7678	2.1575	3.0545	2.5030	1.7508		3.7720	3.1253	2.5847	2.5019	3.0719	2.5199
H9	2.1796	3.4985	1.0918	4.7203	2.5019	2.5019	3.7720	3.7720		1.7646	1.7646	5.6253	4.9154	4.9154
H10	2.1732	2.8102	1.0927	4.2319	2.5199	3.0719	2.5847	3.1253	1.7646		1.7631	4.9154	4.4493	4.7859
H11	2.1732	2.8102	1.0927	4.2319	3.0719	2.5199	3.1253	2.5847	1.7646	1.7631		4.9154	4.7859	4.4493
H12	3.4985	2.1796	4.7203	1.0918	3.7720	3.7720	2.5019	2.5019	5.6253	4.9154	4.9154		1.7646	1.7646
H13	2.8102	2.1732	4.2319	1.0927	2.5847	3.1253	2.5199	3.0719	4.9154	4.4493	4.7859	1.7646		1.7631
H14	2.8102	2.1732	4.2319	1.0927	3.1253	2.5847	3.0719	2.5199	4.9154	4.7859	4.4493	1.7646	1.7631

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.925		C1	C2	H7	109.163
C1	C2	H8	109.163		C1	C3	H9	111.570
C1	C3	H11	111.002		C1	C3	H12	30.881
C2	C1	C3	112.925		C2	C1	H5	109.163
C2	C1	H6	109.163		C2	C4	H10	17.260
C2	C4	H13	111.002		C2	C4	H14	111.002
C3	C1	H5	109.615		C3	C1	H6	109.615
C4	C2	H7	109.615		C4	C2	H8	109.615
H5	C1	H6	106.132		H7	C2	H8	106.132
H9	C3	H11	107.763		H9	C3	H12	142.450
H10	C4	H13	94.299		H10	C4	H14	114.273
H11	C3	H12	93.813		H13	C4	H14	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-158.299165
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=FULL/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	3155	3155	32.62
2	A	3141	3141	0.62
3	A	3092	3092	23.88
4	A	3070	3070	20.56
5	A	3055	3055	20.49
6	A	1535	1535	1.14
7	A	1528	1528	3.05
8	A	1508	1508	0.03
9	A	1431	1431	1.97
10	A	1395	1395	0.94
11	A	1329	1329	0.16
12	A	1211	1211	0.05
13	A	1107	1107	0.07
14	A	1003	1003	0.23
15	A	847	847	0.01
16	A	804	804	1.44
17	A	326	326	0.04
18	A	272	272	0.01
19	A	112	112	0.00
20	B	3147	3147	45.19
21	B	3142	3142	70.86
22	B	3097	3097	28.30
23	B	3068	3068	20.35
24	B	3053	3053	25.02
25	B	1529	1529	6.58
26	B	1521	1521	6.74
27	B	1505	1505	0.16
28	B	1431	1431	5.61
29	B	1387	1387	4.33
30	B	1306	1306	0.59
31	B	1168	1168	2.32
32	B	983	983	0.72
33	B	978	978	2.67
34	B	757	757	3.59
35	B	433	433	0.43
36	B	217	217	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29321.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29321.4 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=FULL/6-31G(2df,p)

A	B	C
0.78386	0.12131	0.11388

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

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

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability