All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-157.970196
Energy at 298.15K	-157.980878
HF Energy	-157.351133
Nuclear repulsion energy	130.992531

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 MP2/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	113	107	0.01
	Au	232	220	0.00
	Bu	260	246	0.00
	Bg	262	248	0.00
	Ag	431	408	0.00
	Au	754	714	1.71
	Bg	829	786	0.00
	Ag	864	819	0.00
	Au	977	926	0.53
	Bu	993	941	4.17
	Bu	1047	992	0.04
	Ag	1100	1043	0.00
	Ag	1197	1135	0.00
	Bg	1234	1169	0.00
	Au	1308	1240	0.39
	Bu	1340	1270	2.44
	Bg	1346	1276	0.00
	Ag	1424	1349	0.00
	Ag	1435	1361	0.00
	Bu	1436	1361	5.43
	Ag	1509	1430	0.00
	Bu	1512	1433	1.08
	Bg	1521	1442	0.00
	Au	1522	1442	14.12
	Ag	1527	1447	0.00
	Bu	1532	1452	8.66
	Ag	3070	2910	0.00
	Bu	3076	2916	24.04
	Ag	3078	2918	0.00
	Bu	3079	2919	91.74
	Bg	3110	2948	0.00
	Au	3131	2968	19.13
	Bg	3163	2999	0.00
	Au	3167	3002	98.59
	Ag	3168	3003	0.00
	Bu	3168	3003	66.89

Unscaled Zero Point Vibrational Energy (zpe) 29455.8 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 27921.2 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 MP2/TZVP

A	B	C
0.78658	0.12200	0.11457

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.635	0.000
C2	0.421	-0.635	0.000
C3	0.421	1.905	0.000
C4	-0.421	-1.905	0.000
H5	-1.075	0.628	0.877
H6	-1.075	0.628	-0.877
H7	1.075	-0.628	0.877
H8	1.075	-0.628	-0.877
H9	-0.202	2.800	0.000
H10	1.063	1.942	0.882
H11	1.063	1.942	-0.882
H12	0.202	-2.800	0.000
H13	-1.063	-1.942	0.882
H14	-1.063	-1.942	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5237	1.5241	2.5392	1.0938	1.0938	2.1452	2.1452	2.1759	2.1659	2.1659	3.4903	2.7981	2.7981
C2	1.5237		2.5392	1.5241	2.1452	2.1452	1.0938	1.0938	3.4903	2.7981	2.7981	2.1759	2.1659	2.1659
C3	1.5241	2.5392		3.9012	2.1534	2.1534	2.7586	2.7586	1.0906	1.0914	1.0914	4.7092	4.2165	4.2165
C4	2.5392	1.5241	3.9012		2.7586	2.7586	2.1534	2.1534	4.7092	4.2165	4.2165	1.0906	1.0914	1.0914
H5	1.0938	2.1452	2.1534	2.7586		1.7547	2.4892	3.0455	2.4994	2.5094	3.0646	3.7612	2.5701	3.1146
H6	1.0938	2.1452	2.1534	2.7586	1.7547		3.0455	2.4892	2.4994	3.0646	2.5094	3.7612	3.1146	2.5701
H7	2.1452	1.0938	2.7586	2.1534	2.4892	3.0455		1.7547	3.7612	2.5701	3.1146	2.4994	2.5094	3.0646
H8	2.1452	1.0938	2.7586	2.1534	3.0455	2.4892	1.7547		3.7612	3.1146	2.5701	2.4994	3.0646	2.5094
H9	2.1759	3.4903	1.0906	4.7092	2.4994	2.4994	3.7612	3.7612		1.7645	1.7645	5.6136	4.8993	4.8993
H10	2.1659	2.7981	1.0914	4.2165	2.5094	3.0646	2.5701	3.1146	1.7645		1.7639	4.8993	4.4282	4.7666
H11	2.1659	2.7981	1.0914	4.2165	3.0646	2.5094	3.1146	2.5701	1.7645	1.7639		4.8993	4.7666	4.4282
H12	3.4903	2.1759	4.7092	1.0906	3.7612	3.7612	2.4994	2.4994	5.6136	4.8993	4.8993		1.7645	1.7645
H13	2.7981	2.1659	4.2165	1.0914	2.5701	3.1146	2.5094	3.0646	4.8993	4.4282	4.7666	1.7645		1.7639
H14	2.7981	2.1659	4.2165	1.0914	3.1146	2.5701	3.0646	2.5094	4.8993	4.7666	4.4282	1.7645	1.7639

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.845		C1	C2	H7	108.979
C1	C2	H8	108.979		C1	C3	H9	111.573
C1	C3	H11	110.723		C1	C3	H12	30.900
C2	C1	C3	112.845		C2	C1	H5	108.979
C2	C1	H6	108.979		C2	C4	H10	17.289
C2	C4	H13	110.723		C2	C4	H14	110.723
C3	C1	H5	109.591		C3	C1	H6	109.591
C4	C2	H7	109.591		C4	C2	H8	109.591
H5	C1	H6	106.663		H7	C2	H8	106.663
H9	C3	H11	107.927		H9	C3	H12	142.473
H10	C4	H13	93.980		H10	C4	H14	114.046
H11	C3	H12	93.543		H13	C4	H14	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-157.969241
Energy at 298.15K
HF Energy	-157.349388
Nuclear repulsion energy	133.042835

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 MP2/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	3179	3013	29.36
2	A	3164	2999	0.64
3	A	3121	2959	23.02
4	A	3081	2920	25.09
5	A	3074	2914	22.11
6	A	1536	1456	0.44
7	A	1525	1445	4.84
8	A	1506	1428	0.00
9	A	1437	1362	3.74
10	A	1404	1331	0.45
11	A	1331	1261	0.28
12	A	1220	1157	0.06
13	A	1119	1061	0.13
14	A	1010	957	0.15
15	A	854	810	0.01
16	A	819	776	1.03
17	A	325	308	0.00
18	A	286	271	0.01
19	A	122	115	0.01
20	B	3171	3006	48.49
21	B	3165	3000	74.74
22	B	3127	2964	24.55
23	B	3079	2918	23.07
24	B	3073	2913	28.26
25	B	1527	1447	10.34
26	B	1520	1441	8.98
27	B	1502	1423	0.65
28	B	1441	1366	6.57
29	B	1391	1319	1.25
30	B	1309	1241	0.31
31	B	1177	1115	1.71
32	B	994	942	0.55
33	B	983	931	2.08
34	B	756	717	2.20
35	B	444	421	0.16
36	B	213	201	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29491.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 27954.5 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 MP2/TZVP

A	B	C
0.78658	0.12200	0.11457

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability