All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-156.855034
Energy at 298.15K	-156.865732
HF Energy	-156.430647
Nuclear repulsion energy	129.192773

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	125	120	0.00
	Au	227	217	0.00
	Bg	264	253	0.00
	Bu	267	255	0.11
	Ag	432	413	0.00
	Au	753	720	4.50
	Ag	837	800	0.00
	Bg	848	811	0.00
	Bu	976	933	1.46
	Au	1017	973	1.55
	Bu	1036	991	8.25
	Ag	1045	1000	0.00
	Ag	1200	1148	0.00
	Bg	1264	1209	0.00
	Au	1346	1288	0.07
	Bu	1380	1320	0.55
	Bg	1384	1323	0.00
	Ag	1427	1365	0.00
	Bu	1478	1414	8.23
	Ag	1480	1415	0.00
	Ag	1568	1500	0.00
	Bu	1573	1505	1.42
	Bg	1582	1513	0.00
	Au	1582	1514	12.95
	Ag	1585	1516	0.00
	Bu	1589	1520	8.06
	Ag	3025	2893	0.00
	Bu	3031	2899	19.75
	Ag	3032	2900	0.00
	Bu	3034	2902	62.49
	Bg	3051	2918	0.00
	Au	3070	2937	6.12
	Bg	3096	2962	0.00
	Ag	3098	2963	0.00
	Bu	3099	2964	66.48
	Au	3103	2968	100.47

Unscaled Zero Point Vibrational Energy (zpe) 29450.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28169.2 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 CCD/3-21G*

A	B	C
0.76173	0.11854	0.11120

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	0.644	0.000
C2	0.433	-0.644	0.000
C3	0.433	1.934	0.000
C4	-0.433	-1.934	0.000
H5	-1.086	0.637	0.887
H6	-1.086	0.637	-0.887
H7	1.086	-0.637	0.887
H8	1.086	-0.637	-0.887
H9	-0.197	2.834	0.000
H10	1.077	1.961	0.891
H11	1.077	1.961	-0.891
H12	0.197	-2.834	0.000
H13	-1.077	-1.961	0.891
H14	-1.077	-1.961	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5530	1.5539	2.5785	1.1014	1.1014	2.1764	2.1764	2.2028	2.1927	2.1927	3.5355	2.8275	2.8275
C2	1.5530		2.5785	1.5539	2.1764	2.1764	1.1014	1.1014	3.5355	2.8275	2.8275	2.2028	2.1927	2.1927
C3	1.5539	2.5785		3.9642	2.1862	2.1862	2.7968	2.7968	1.0992	1.0997	1.0997	4.7745	4.2715	4.2715
C4	2.5785	1.5539	3.9642		2.7968	2.7968	2.1862	2.1862	4.7745	4.2715	4.2715	1.0992	1.0997	1.0997
H5	1.1014	2.1764	2.1862	2.7968		1.7739	2.5182	3.0802	2.5314	2.5364	3.0976	3.8056	2.5973	3.1476
H6	1.1014	2.1764	2.1862	2.7968	1.7739		3.0802	2.5182	2.5314	3.0976	2.5364	3.8056	3.1476	2.5973
H7	2.1764	1.1014	2.7968	2.1862	2.5182	3.0802		1.7739	3.8056	2.5973	3.1476	2.5314	2.5364	3.0976
H8	2.1764	1.1014	2.7968	2.1862	3.0802	2.5182	1.7739		3.8056	3.1476	2.5973	2.5314	3.0976	2.5364
H9	2.2028	3.5355	1.0992	4.7745	2.5314	2.5314	3.8056	3.8056		1.7837	1.7837	5.6827	4.9560	4.9560
H10	2.1927	2.8275	1.0997	4.2715	2.5364	3.0976	2.5973	3.1476	1.7837		1.7822	4.9560	4.4742	4.8161
H11	2.1927	2.8275	1.0997	4.2715	3.0976	2.5364	3.1476	2.5973	1.7837	1.7822		4.9560	4.8161	4.4742
H12	3.5355	2.2028	4.7745	1.0992	3.8056	3.8056	2.5314	2.5314	5.6827	4.9560	4.9560		1.7837	1.7837
H13	2.8275	2.1927	4.2715	1.0997	2.5973	3.1476	2.5364	3.0976	4.9560	4.4742	4.8161	1.7837		1.7822
H14	2.8275	2.1927	4.2715	1.0997	3.1476	2.5973	3.0976	2.5364	4.9560	4.8161	4.4742	1.7837	1.7822

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.186		C1	C2	H7	108.964
C1	C2	H8	108.964		C1	C3	H9	111.100
C1	C3	H11	110.276		C1	C3	H12	31.062
C2	C1	C3	112.186		C2	C1	H5	108.964
C2	C1	H6	108.964		C2	C4	H10	17.433
C2	C4	H13	110.276		C2	C4	H14	110.276
C3	C1	H5	109.663		C3	C1	H6	109.663
C4	C2	H7	109.663		C4	C2	H8	109.663
H5	C1	H6	107.273		H7	C2	H8	107.273
H9	C3	H11	108.424		H9	C3	H12	142.162
H10	C4	H13	93.439		H10	C4	H14	113.459
H11	C3	H12	93.042		H13	C4	H14	108.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-156.854077
Energy at 298.15K
Nuclear repulsion energy	131.071603

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 CCD/3-21G*

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	3115	2979	34.50
2	A	3096	2961	0.07
3	A	3060	2927	16.27
4	A	3037	2905	11.20
5	A	3029	2898	21.12
6	A	1592	1523	3.01
7	A	1583	1515	3.08
8	A	1567	1499	0.28
9	A	1483	1419	5.22
10	A	1413	1351	0.43
11	A	1361	1301	0.51
12	A	1243	1189	0.03
13	A	1088	1041	0.01
14	A	1012	968	0.32
15	A	853	816	0.93
16	A	793	759	1.18
17	A	332	317	0.06
18	A	266	255	0.02
19	A	113	108	0.01
20	B	3106	2971	52.54
21	B	3097	2963	69.38
22	B	3066	2933	17.59
23	B	3034	2902	18.53
24	B	3026	2894	17.45
25	B	1588	1519	9.06
26	B	1580	1512	8.73
27	B	1568	1500	0.55
28	B	1473	1409	5.29
29	B	1433	1370	1.71
30	B	1344	1285	0.09
31	B	1194	1142	2.83
32	B	1023	979	3.80
33	B	949	908	1.84
34	B	774	740	5.01
35	B	443	424	0.63
36	B	221	211	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29477.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28195.0 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 CCD/3-21G*

A	B	C
0.76173	0.11854	0.11120

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability