All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-158.028599
Energy at 298.15K	-158.039264
HF Energy	-157.350986
Nuclear repulsion energy	130.666713

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/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	106	0.01
	Au	228	218	0.00
	Bg	256	245	0.00
	Bu	260	249	0.01
	Ag	430	411	0.00
	Au	750	716	1.13
	Bg	829	792	0.00
	Ag	861	822	0.00
	Au	978	935	0.35
	Bu	995	950	2.86
	Bu	1042	995	0.01
	Ag	1094	1045	0.00
	Ag	1198	1144	0.00
	Bg	1239	1184	0.00
	Au	1312	1254	0.45
	Bg	1349	1289	0.00
	Bu	1350	1290	3.47
	Ag	1437	1373	0.00
	Bu	1447	1382	3.51
	Ag	1448	1383	0.00
	Ag	1515	1447	0.00
	Bu	1516	1449	1.31
	Bg	1523	1455	0.00
	Au	1523	1455	11.56
	Ag	1529	1461	0.00
	Bu	1537	1468	6.16
	Ag	3045	2909	0.00
	Bu	3051	2915	24.15
	Bu	3053	2917	100.35
	Ag	3055	2918	0.00
	Bg	3073	2935	0.00
	Au	3093	2955	16.48
	Bg	3123	2984	0.00
	Au	3128	2988	127.97
	Ag	3129	2989	0.00
	Bu	3130	2990	85.29

Unscaled Zero Point Vibrational Energy (zpe) 29317.0 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 28006.6 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 QCISD/TZVP

A	B	C
0.78355	0.12128	0.11391

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

Geometric Data calculated at QCISD/TZVP

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	-1.077	0.631	0.878
H6	-1.077	0.631	-0.878
H7	1.077	-0.631	0.878
H8	1.077	-0.631	-0.878
H9	-0.205	2.805	0.000
H10	1.065	1.950	0.884
H11	1.065	1.950	-0.884
H12	0.205	-2.805	0.000
H13	-1.065	-1.950	0.884
H14	-1.065	-1.950	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5280	1.5280	2.5471	1.0956	1.0956	2.1509	2.1509	2.1792	2.1718	2.1718	3.4985	2.8080	2.8080
C2	1.5280		2.5471	1.5280	2.1509	2.1509	1.0956	1.0956	3.4985	2.8080	2.8080	2.1792	2.1718	2.1718
C3	1.5280	2.5471		3.9128	2.1574	2.1574	2.7677	2.7677	1.0925	1.0935	1.0935	4.7205	4.2301	4.2301
C4	2.5471	1.5280	3.9128		2.7677	2.7677	2.1574	2.1574	4.7205	4.2301	4.2301	1.0925	1.0935	1.0935
H5	1.0956	2.1509	2.1574	2.7677		1.7569	2.4964	3.0527	2.5015	2.5152	3.0710	3.7713	2.5812	3.1253
H6	1.0956	2.1509	2.1574	2.7677	1.7569		3.0527	2.4964	2.5015	3.0710	2.5152	3.7713	3.1253	2.5812
H7	2.1509	1.0956	2.7677	2.1574	2.4964	3.0527		1.7569	3.7713	2.5812	3.1253	2.5015	2.5152	3.0710
H8	2.1509	1.0956	2.7677	2.1574	3.0527	2.4964	1.7569		3.7713	3.1253	2.5812	2.5015	3.0710	2.5152
H9	2.1792	3.4985	1.0925	4.7205	2.5015	2.5015	3.7713	3.7713		1.7676	1.7676	5.6252	4.9123	4.9123
H10	2.1718	2.8080	1.0935	4.2301	2.5152	3.0710	2.5812	3.1253	1.7676		1.7672	4.9123	4.4436	4.7821
H11	2.1718	2.8080	1.0935	4.2301	3.0710	2.5152	3.1253	2.5812	1.7676	1.7672		4.9123	4.7821	4.4436
H12	3.4985	2.1792	4.7205	1.0925	3.7713	3.7713	2.5015	2.5015	5.6252	4.9123	4.9123		1.7676	1.7676
H13	2.8080	2.1718	4.2301	1.0935	2.5812	3.1253	2.5152	3.0710	4.9123	4.4436	4.7821	1.7676		1.7672
H14	2.8080	2.1718	4.2301	1.0935	3.1253	2.5812	3.0710	2.5152	4.9123	4.7821	4.4436	1.7676	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.916		C1	C2	H7	109.027
C1	C2	H8	109.027		C1	C3	H9	111.447
C1	C3	H11	110.796		C1	C3	H12	30.902
C2	C1	C3	112.916		C2	C1	H5	109.027
C2	C1	H6	109.027		C2	C4	H10	17.280
C2	C4	H13	110.796		C2	C4	H14	110.796
C3	C1	H5	109.530		C3	C1	H6	109.530
C4	C2	H7	109.530		C4	C2	H8	109.530
H5	C1	H6	106.610		H7	C2	H8	106.610
H9	C3	H11	107.922		H9	C3	H12	142.349
H10	C4	H13	94.068		H10	C4	H14	114.112
H11	C3	H12	93.625		H13	C4	H14	107.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-158.027558
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/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	3140	3000	39.51
2	A	3125	2986	0.95
3	A	3086	2948	28.28
4	A	3057	2920	19.69
5	A	3048	2912	27.82
6	A	1538	1469	0.11
7	A	1529	1461	4.09
8	A	1512	1444	0.07
9	A	1448	1383	2.44
10	A	1416	1353	0.45
11	A	1334	1275	0.22
12	A	1225	1171	0.08
13	A	1113	1063	0.09
14	A	1012	966	0.17
15	A	850	812	0.00
16	A	816	779	0.72
17	A	323	308	0.00
18	A	281	268	0.00
19	A	117	112	0.00
20	B	3132	2992	62.57
21	B	3127	2987	96.27
22	B	3090	2952	26.06
23	B	3054	2918	23.93
24	B	3047	2911	29.82
25	B	1530	1462	8.87
26	B	1522	1454	6.58
27	B	1508	1440	0.49
28	B	1452	1387	5.49
29	B	1401	1339	2.13
30	B	1313	1254	0.35
31	B	1180	1127	1.39
32	B	990	946	0.06
33	B	982	938	1.72
34	B	757	723	1.50
35	B	443	424	0.08
36	B	209	200	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29353.7 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 28041.6 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 QCISD/TZVP

A	B	C
0.78355	0.12128	0.11391

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

Geometric Data calculated at QCISD/TZVP

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability