All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-157.944504
Energy at 298.15K	-157.955167
HF Energy	-157.324892
Nuclear repulsion energy	130.253383

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/6-311G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	117	112	0.00
	Au	228	218	0.01
	Bg	260	249	0.00
	Bu	264	253	0.01
	Ag	433	415	0.00
	Au	734	703	3.05
	Bg	821	786	0.00
	Ag	860	823	0.00
	Au	977	935	0.84
	Bu	991	949	6.14
	Bu	1048	1003	0.08
	Ag	1098	1051	0.00
	Ag	1190	1140	0.00
	Bg	1237	1184	0.00
	Au	1316	1260	0.19
	Bu	1343	1286	0.84
	Bg	1357	1299	0.00
	Ag	1431	1370	0.00
	Ag	1448	1387	0.00
	Bu	1449	1387	9.09
	Bu	1521	1457	3.35
	Ag	1521	1457	0.00
	Bg	1529	1464	0.00
	Au	1531	1466	17.15
	Ag	1534	1468	0.00
	Bu	1543	1478	10.08
	Ag	3021	2892	0.00
	Bu	3028	2899	35.12
	Bu	3030	2901	91.15
	Ag	3032	2903	0.00
	Bg	3049	2919	0.00
	Au	3069	2938	18.55
	Bg	3101	2969	0.00
	Au	3105	2973	127.23
	Ag	3106	2973	0.00
	Bu	3106	2974	84.66

Unscaled Zero Point Vibrational Energy (zpe) 29213.8 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 27969.3 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/6-311G*

A	B	C
0.77872	0.12056	0.11321

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.639	0.000
C2	0.423	-0.639	0.000
C3	0.423	1.915	0.000
C4	-0.423	-1.915	0.000
H5	-1.083	0.634	0.880
H6	-1.083	0.634	-0.880
H7	1.083	-0.634	0.880
H8	1.083	-0.634	-0.880
H9	-0.206	2.814	0.000
H10	1.069	1.959	0.886
H11	1.069	1.959	-0.886
H12	0.206	-2.814	0.000
H13	-1.069	-1.959	0.886
H14	-1.069	-1.959	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5321	1.5313	2.5543	1.1001	1.1001	2.1588	2.1588	2.1861	2.1802	2.1802	3.5097	2.8197	2.8197
C2	1.5321		2.5543	1.5313	2.1588	2.1588	1.1001	1.1001	3.5097	2.8197	2.8197	2.1861	2.1802	2.1802
C3	1.5313	2.5543		3.9232	2.1645	2.1645	2.7763	2.7763	1.0967	1.0975	1.0975	4.7345	4.2452	4.2452
C4	2.5543	1.5313	3.9232		2.7763	2.7763	2.1645	2.1645	4.7345	4.2452	4.2452	1.0967	1.0975	1.0975
H5	1.1001	2.1588	2.1645	2.7763		1.7602	2.5092	3.0650	2.5096	2.5273	3.0832	3.7844	2.5926	3.1370
H6	1.1001	2.1588	2.1645	2.7763	1.7602		3.0650	2.5092	2.5096	3.0832	2.5273	3.7844	3.1370	2.5926
H7	2.1588	1.1001	2.7763	2.1645	2.5092	3.0650		1.7602	3.7844	2.5926	3.1370	2.5096	2.5273	3.0832
H8	2.1588	1.1001	2.7763	2.1645	3.0650	2.5092	1.7602		3.7844	3.1370	2.5926	2.5096	3.0832	2.5273
H9	2.1861	3.5097	1.0967	4.7345	2.5096	2.5096	3.7844	3.7844		1.7725	1.7725	5.6432	4.9307	4.9307
H10	2.1802	2.8197	1.0975	4.2452	2.5273	3.0832	2.5926	3.1370	1.7725		1.7721	4.9307	4.4633	4.8022
H11	2.1802	2.8197	1.0975	4.2452	3.0832	2.5273	3.1370	2.5926	1.7725	1.7721		4.9307	4.8022	4.4633
H12	3.5097	2.1861	4.7345	1.0967	3.7844	3.7844	2.5096	2.5096	5.6432	4.9307	4.9307		1.7725	1.7725
H13	2.8197	2.1802	4.2452	1.0975	2.5926	3.1370	2.5273	3.0832	4.9307	4.4633	4.8022	1.7725		1.7721
H14	2.8197	2.1802	4.2452	1.0975	3.1370	2.5926	3.0832	2.5273	4.9307	4.8022	4.4633	1.7725	1.7721

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.984		C1	C2	H7	109.098
C1	C2	H8	109.098		C1	C3	H9	111.503
C1	C3	H11	110.985		C1	C3	H12	30.892
C2	C1	C3	112.984		C2	C1	H5	109.098
C2	C1	H6	109.098		C2	C4	H10	17.264
C2	C4	H13	110.985		C2	C4	H14	110.985
C3	C1	H5	109.589		C3	C1	H6	109.589
C4	C2	H7	109.589		C4	C2	H8	109.589
H5	C1	H6	106.258		H7	C2	H8	106.258
H9	C3	H11	107.765		H9	C3	H12	142.395
H10	C4	H13	94.274		H10	C4	H14	114.301
H11	C3	H12	93.814		H13	C4	H14	107.670

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-157.943516
Energy at 298.15K
Nuclear repulsion energy	132.179505

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/6-311G*

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	3118	2985	39.94
2	A	3102	2969	0.31
3	A	3061	2930	27.58
4	A	3035	2905	17.45
5	A	3026	2897	31.69
6	A	1545	1479	0.96
7	A	1539	1473	5.85
8	A	1520	1455	0.48
9	A	1450	1389	5.98
10	A	1412	1352	0.07
11	A	1336	1279	0.51
12	A	1223	1170	0.07
13	A	1117	1070	0.11
14	A	1011	968	0.19
15	A	849	813	0.00
16	A	809	775	1.60
17	A	320	306	0.01
18	A	282	270	0.02
19	A	116	111	0.01
20	B	3109	2977	62.28
21	B	3103	2971	94.34
22	B	3066	2935	28.71
23	B	3032	2902	24.08
24	B	3023	2894	29.45
25	B	1539	1473	16.48
26	B	1530	1464	8.03
27	B	1519	1455	0.82
28	B	1452	1390	7.18
29	B	1398	1339	0.65
30	B	1314	1258	0.23
31	B	1176	1126	2.19
32	B	992	950	0.54
33	B	980	938	3.18
34	B	753	721	3.58
35	B	446	427	0.25
36	B	213	204	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29257.1 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 28010.8 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/6-311G*

A	B	C
0.77872	0.12056	0.11321

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability