All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-158.292709
Energy at 298.15K	-158.303371
HF Energy	-158.085904
Nuclear repulsion energy	130.554621

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 B2PLYP=FULL/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	123	123	0.01
	Au	225	225	0.00
	Bg	261	261	0.00
	Bu	262	262	0.01
	Ag	430	430	0.00
	Au	742	742	3.40
	Bg	825	825	0.00
	Ag	855	855	0.00
	Au	980	980	0.95
	Bu	993	993	6.60
	Bu	1036	1036	0.18
	Ag	1084	1084	0.00
	Ag	1187	1187	0.00
	Bg	1231	1231	0.00
	Au	1316	1316	0.19
	Bu	1343	1343	1.45
	Bg	1360	1360	0.00
	Ag	1420	1420	0.00
	Ag	1441	1441	0.00
	Bu	1444	1444	8.10
	Ag	1519	1519	0.00
	Bu	1525	1525	2.27
	Bg	1534	1534	0.00
	Au	1536	1536	17.72
	Ag	1539	1539	0.00
	Bu	1545	1545	11.12
	Ag	3038	3038	0.00
	Bu	3046	3046	45.35
	Bu	3052	3052	93.08
	Ag	3053	3053	0.00
	Bg	3062	3062	0.00
	Au	3084	3084	21.97
	Bg	3119	3119	0.00
	Au	3123	3123	137.39
	Ag	3123	3123	0.00
	Bu	3124	3124	93.00

Unscaled Zero Point Vibrational Energy (zpe) 29289.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29289.6 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 B2PLYP=FULL/6-311G*

A	B	C
0.78455	0.12087	0.11351

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.638	0.000
C2	0.421	-0.638	0.000
C3	0.421	1.913	0.000
C4	-0.421	-1.913	0.000
H5	-1.080	0.634	0.876
H6	-1.080	0.634	-0.876
H7	1.080	-0.634	0.876
H8	1.080	-0.634	-0.876
H9	-0.205	2.808	0.000
H10	1.066	1.960	0.882
H11	1.066	1.960	-0.882
H12	0.205	-2.808	0.000
H13	-1.066	-1.960	0.882
H14	-1.066	-1.960	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5295	1.5283	2.5515	1.0957	1.0957	2.1540	2.1540	2.1807	2.1759	2.1759	3.5028	2.8181	2.8181
C2	1.5295		2.5515	1.5283	2.1540	2.1540	1.0957	1.0957	3.5028	2.8181	2.8181	2.1807	2.1759	2.1759
C3	1.5283	2.5515		3.9182	2.1580	2.1580	2.7730	2.7730	1.0922	1.0930	1.0930	4.7263	4.2413	4.2413
C4	2.5515	1.5283	3.9182		2.7730	2.7730	2.1580	2.1580	4.7263	4.2413	4.2413	1.0922	1.0930	1.0930
H5	1.0957	2.1540	2.1580	2.7730		1.7510	2.5050	3.0563	2.5018	2.5222	3.0739	3.7771	2.5939	3.1330
H6	1.0957	2.1540	2.1580	2.7730	1.7510		3.0563	2.5050	2.5018	3.0739	2.5222	3.7771	3.1330	2.5939
H7	2.1540	1.0957	2.7730	2.1580	2.5050	3.0563		1.7510	3.7771	2.5939	3.1330	2.5018	2.5222	3.0739
H8	2.1540	1.0957	2.7730	2.1580	3.0563	2.5050	1.7510		3.7771	3.1330	2.5939	2.5018	3.0739	2.5222
H9	2.1807	3.5028	1.0922	4.7263	2.5018	2.5018	3.7771	3.7771		1.7638	1.7638	5.6312	4.9245	4.9245
H10	2.1759	2.8181	1.0930	4.2413	2.5222	3.0739	2.5939	3.1330	1.7638		1.7633	4.9245	4.4614	4.7973
H11	2.1759	2.8181	1.0930	4.2413	3.0739	2.5222	3.1330	2.5939	1.7638	1.7633		4.9245	4.7973	4.4614
H12	3.5028	2.1807	4.7263	1.0922	3.7771	3.7771	2.5018	2.5018	5.6312	4.9245	4.9245		1.7638	1.7638
H13	2.8181	2.1759	4.2413	1.0930	2.5939	3.1330	2.5222	3.0739	4.9245	4.4614	4.7973	1.7638		1.7633
H14	2.8181	2.1759	4.2413	1.0930	3.1330	2.5939	3.0739	2.5222	4.9245	4.7973	4.4614	1.7638	1.7633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.112		C1	C2	H7	109.153
C1	C2	H8	109.153		C1	C3	H9	111.562
C1	C3	H11	111.131		C1	C3	H12	30.834
C2	C1	C3	113.112		C2	C1	H5	109.153
C2	C1	H6	109.153		C2	C4	H10	17.229
C2	C4	H13	111.131		C2	C4	H14	111.131
C3	C1	H5	109.550		C3	C1	H6	109.550
C4	C2	H7	109.550		C4	C2	H8	109.550
H5	C1	H6	106.079		H7	C2	H8	106.079
H9	C3	H11	107.644		H9	C3	H12	142.396
H10	C4	H13	94.464		H10	C4	H14	114.405
H11	C3	H12	93.985		H13	C4	H14	107.539

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-158.291523
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 B2PLYP=FULL/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	3136	3136	46.20
2	A	3120	3120	0.63
3	A	3076	3076	31.07
4	A	3057	3057	27.26
5	A	3042	3042	23.92
6	A	1549	1549	1.91
7	A	1540	1540	5.92
8	A	1521	1521	0.00
9	A	1445	1445	5.29
10	A	1402	1402	0.40
11	A	1337	1337	0.39
12	A	1217	1217	0.07
13	A	1105	1105	0.12
14	A	1010	1010	0.24
15	A	846	846	0.03
16	A	806	806	1.70
17	A	323	323	0.01
18	A	275	275	0.02
19	A	113	113	0.01
20	B	3128	3128	64.66
21	B	3122	3122	102.73
22	B	3081	3081	33.88
23	B	3054	3054	26.64
24	B	3041	3041	31.62
25	B	1541	1541	14.81
26	B	1534	1534	10.29
27	B	1518	1518	0.40
28	B	1444	1444	7.37
29	B	1396	1396	1.36
30	B	1313	1313	0.33
31	B	1172	1172	2.33
32	B	986	986	0.35
33	B	980	980	3.88
34	B	758	758	3.97
35	B	441	441	0.31
36	B	216	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29321.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29321.3 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 B2PLYP=FULL/6-311G*

A	B	C
0.78455	0.12087	0.11351

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability