All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-158.023847
Energy at 298.15K	-158.034523
HF Energy	-157.351064
Nuclear repulsion energy	130.742156

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/TZVP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	111	105	0.01
	Au	229	217	0.00
	Bg	257	244	0.00
	Bu	261	248	0.01
	Ag	432	409	0.00
	Au	751	712	1.23
	Bg	830	787	0.00
	Ag	864	819	0.00
	Au	981	930	0.37
	Bu	997	946	2.99
	Bu	1046	992	0.01
	Ag	1098	1041	0.00
	Ag	1201	1139	0.00
	Bg	1242	1177	0.00
	Au	1315	1247	0.43
	Bg	1353	1282	0.00
	Bu	1354	1283	3.13
	Ag	1441	1366	0.00
	Bu	1451	1375	3.86
	Ag	1452	1377	0.00
	Ag	1518	1439	0.00
	Bu	1519	1440	1.37
	Bg	1526	1447	0.00
	Au	1527	1447	12.01
	Ag	1532	1453	0.00
	Bu	1540	1460	6.70
	Ag	3057	2898	0.00
	Bu	3062	2903	21.76
	Bu	3065	2906	99.30
	Ag	3065	2906	0.00
	Bg	3087	2926	0.00
	Au	3107	2946	16.15
	Bg	3137	2974	0.00
	Au	3142	2978	122.34
	Ag	3143	2980	0.00
	Bu	3144	2980	81.05

Unscaled Zero Point Vibrational Energy (zpe) 29417.7 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 27888.0 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/TZVP

A	B	C
0.78457	0.12141	0.11403

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

Geometric Data calculated at CCD/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.636	0.000
C2	0.422	-0.636	0.000
C3	0.422	1.909	0.000
C4	-0.422	-1.909	0.000
H5	-1.076	0.631	0.878
H6	-1.076	0.631	-0.878
H7	1.076	-0.631	0.878
H8	1.076	-0.631	-0.878
H9	-0.205	2.804	0.000
H10	1.064	1.949	0.883
H11	1.064	1.949	-0.883
H12	0.205	-2.804	0.000
H13	-1.064	-1.949	0.883
H14	-1.064	-1.949	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5272	1.5271	2.5458	1.0948	1.0948	2.1497	2.1497	2.1780	2.1706	2.1706	3.4966	2.8066	2.8066
C2	1.5272		2.5458	1.5271	2.1497	2.1497	1.0948	1.0948	3.4966	2.8066	2.8066	2.1780	2.1706	2.1706
C3	1.5271	2.5458		3.9108	2.1560	2.1560	2.7663	2.7663	1.0918	1.0927	1.0927	4.7179	4.2279	4.2279
C4	2.5458	1.5271	3.9108		2.7663	2.7663	2.1560	2.1560	4.7179	4.2279	4.2279	1.0918	1.0927	1.0927
H5	1.0948	2.1497	2.1560	2.7663		1.7555	2.4951	3.0508	2.5000	2.5138	3.0691	3.7692	2.5801	3.1236
H6	1.0948	2.1497	2.1560	2.7663	1.7555		3.0508	2.4951	2.5000	3.0691	2.5138	3.7692	3.1236	2.5801
H7	2.1497	1.0948	2.7663	2.1560	2.4951	3.0508		1.7555	3.7692	2.5801	3.1236	2.5000	2.5138	3.0691
H8	2.1497	1.0948	2.7663	2.1560	3.0508	2.4951	1.7555		3.7692	3.1236	2.5801	2.5000	3.0691	2.5138
H9	2.1780	3.4966	1.0918	4.7179	2.5000	2.5000	3.7692	3.7692		1.7664	1.7664	5.6220	4.9098	4.9098
H10	2.1706	2.8066	1.0927	4.2279	2.5138	3.0691	2.5801	3.1236	1.7664		1.7660	4.9098	4.4414	4.7797
H11	2.1706	2.8066	1.0927	4.2279	3.0691	2.5138	3.1236	2.5801	1.7664	1.7660		4.9098	4.7797	4.4414
H12	3.4966	2.1780	4.7179	1.0918	3.7692	3.7692	2.5000	2.5000	5.6220	4.9098	4.9098		1.7664	1.7664
H13	2.8066	2.1706	4.2279	1.0927	2.5801	3.1236	2.5138	3.0691	4.9098	4.4414	4.7797	1.7664		1.7660
H14	2.8066	2.1706	4.2279	1.0927	3.1236	2.5801	3.0691	2.5138	4.9098	4.7797	4.4414	1.7664	1.7660

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.923		C1	C2	H7	109.032
C1	C2	H8	109.032		C1	C3	H9	111.450
C1	C3	H11	110.802		C1	C3	H12	30.898
C2	C1	C3	112.923		C2	C1	H5	109.032
C2	C1	H6	109.032		C2	C4	H10	17.278
C2	C4	H13	110.802		C2	C4	H14	110.802
C3	C1	H5	109.530		C3	C1	H6	109.530
C4	C2	H7	109.530		C4	C2	H8	109.530
H5	C1	H6	106.595		H7	C2	H8	106.595
H9	C3	H11	107.917		H9	C3	H12	142.348
H10	C4	H13	94.076		H10	C4	H14	114.116
H11	C3	H12	93.632		H13	C4	H14	107.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-158.022783
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 CCD/TZVP

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	3153	2989	37.38
2	A	3139	2976	1.09
3	A	3100	2939	26.99
4	A	3068	2908	18.91
5	A	3061	2901	27.77
6	A	1541	1461	0.10
7	A	1532	1453	4.36
8	A	1515	1436	0.06
9	A	1452	1376	2.70
10	A	1421	1347	0.37
11	A	1338	1268	0.24
12	A	1228	1164	0.08
13	A	1117	1059	0.09
14	A	1015	962	0.17
15	A	853	809	0.00
16	A	818	775	0.77
17	A	324	307	0.00
18	A	281	266	0.00
19	A	117	110	0.00
20	B	3146	2982	59.72
21	B	3140	2977	92.06
22	B	3105	2943	24.54
23	B	3065	2906	23.65
24	B	3060	2900	28.98
25	B	1533	1453	9.40
26	B	1526	1446	6.79
27	B	1511	1433	0.52
28	B	1456	1381	5.67
29	B	1405	1332	1.85
30	B	1316	1248	0.32
31	B	1183	1122	1.46
32	B	993	942	0.09
33	B	985	934	1.77
34	B	759	719	1.60
35	B	444	421	0.09
36	B	209	199	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29454.1 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 27922.5 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/TZVP

A	B	C
0.78457	0.12141	0.11403

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

Geometric Data calculated at CCD/TZVP

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability