All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-157.796815
Energy at 298.15K	-157.807606
HF Energy	-157.298228
Nuclear repulsion energy	130.893597

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	126	116	0.01
	Au	238	219	0.00
	Bu	273	252	0.03
	Bg	274	253	0.00
	Ag	445	411	0.00
	Au	767	709	3.16
	Bg	853	788	0.00
	Ag	890	822	0.00
	Au	1011	934	0.94
	Bu	1030	952	5.78
	Bu	1083	1000	0.24
	Ag	1132	1046	0.00
	Ag	1237	1142	0.00
	Bg	1285	1187	0.00
	Au	1363	1259	0.19
	Bu	1398	1291	2.39
	Bg	1402	1295	0.00
	Ag	1490	1376	0.00
	Bu	1509	1394	5.54
	Ag	1511	1395	0.00
	Ag	1583	1462	0.00
	Bu	1583	1463	2.26
	Bg	1590	1469	0.00
	Au	1591	1469	13.16
	Ag	1596	1474	0.00
	Bu	1604	1482	5.96
	Ag	3133	2894	0.00
	Bu	3139	2900	45.07
	Bu	3145	2905	69.29
	Ag	3147	2907	0.00
	Bg	3163	2921	0.00
	Au	3183	2940	24.58
	Bg	3219	2974	0.00
	Au	3223	2977	111.20
	Ag	3223	2977	0.00
	Bu	3224	2978	77.40

Unscaled Zero Point Vibrational Energy (zpe) 30330.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 28016.1 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 CID/6-31G*

A	B	C
0.78689	0.12164	0.11422

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.636	0.000
C2	0.421	-0.636	0.000
C3	0.421	1.907	0.000
C4	-0.421	-1.907	0.000
H5	-1.077	0.632	0.874
H6	-1.077	0.632	-0.874
H7	1.077	-0.632	0.874
H8	1.077	-0.632	-0.874
H9	-0.205	2.800	0.000
H10	1.063	1.950	0.881
H11	1.063	1.950	-0.881
H12	0.205	-2.800	0.000
H13	-1.063	-1.950	0.881
H14	-1.063	-1.950	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5256	1.5247	2.5434	1.0932	1.0932	2.1488	2.1488	2.1745	2.1692	2.1692	3.4926	2.8067	2.8067
C2	1.5256		2.5434	1.5247	2.1488	2.1488	1.0932	1.0932	3.4926	2.8067	2.8067	2.1745	2.1692	2.1692
C3	1.5247	2.5434		3.9064	2.1530	2.1530	2.7647	2.7647	1.0903	1.0909	1.0909	4.7122	4.2260	4.2260
C4	2.5434	1.5247	3.9064		2.7647	2.7647	2.1530	2.1530	4.7122	4.2260	4.2260	1.0903	1.0909	1.0909
H5	1.0932	2.1488	2.1530	2.7647		1.7486	2.4980	3.0492	2.4950	2.5139	3.0659	3.7666	2.5823	3.1222
H6	1.0932	2.1488	2.1530	2.7647	1.7486		3.0492	2.4980	2.4950	3.0659	2.5139	3.7666	3.1222	2.5823
H7	2.1488	1.0932	2.7647	2.1530	2.4980	3.0492		1.7486	3.7666	2.5823	3.1222	2.4950	2.5139	3.0659
H8	2.1488	1.0932	2.7647	2.1530	3.0492	2.4980	1.7486		3.7666	3.1222	2.5823	2.4950	3.0659	2.5139
H9	2.1745	3.4926	1.0903	4.7122	2.4950	2.4950	3.7666	3.7666		1.7625	1.7625	5.6148	4.9067	4.9067
H10	2.1692	2.8067	1.0909	4.2260	2.5139	3.0659	2.5823	3.1222	1.7625		1.7616	4.9067	4.4424	4.7790
H11	2.1692	2.8067	1.0909	4.2260	3.0659	2.5139	3.1222	2.5823	1.7625	1.7616		4.9067	4.7790	4.4424
H12	3.4926	2.1745	4.7122	1.0903	3.7666	3.7666	2.4950	2.4950	5.6148	4.9067	4.9067		1.7625	1.7625
H13	2.8067	2.1692	4.2260	1.0909	2.5823	3.1222	2.5139	3.0659	4.9067	4.4424	4.7790	1.7625		1.7616
H14	2.8067	2.1692	4.2260	1.0909	3.1222	2.5823	3.0659	2.5139	4.9067	4.7790	4.4424	1.7625	1.7616

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.987		C1	C2	H7	109.158
C1	C2	H8	109.158		C1	C3	H9	111.439
C1	C3	H11	110.971		C1	C3	H12	30.892
C2	C1	C3	112.987		C2	C1	H5	109.158
C2	C1	H6	109.158		C2	C4	H10	17.263
C2	C4	H13	110.971		C2	C4	H14	110.971
C3	C1	H5	109.551		C3	C1	H6	109.551
C4	C2	H7	109.551		C4	C2	H8	109.551
H5	C1	H6	106.208		H7	C2	H8	106.208
H9	C3	H11	107.809		H9	C3	H12	142.330
H10	C4	H13	94.267		H10	C4	H14	114.264
H11	C3	H12	93.800		H13	C4	H14	107.679

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-157.795548
Energy at 298.15K
Nuclear repulsion energy	132.707953

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 CID/6-31G*

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	3236	2989	37.32
2	A	3220	2975	0.40
3	A	3175	2933	26.58
4	A	3151	2911	14.31
5	A	3139	2899	30.22
6	A	1603	1481	0.50
7	A	1599	1477	4.77
8	A	1581	1460	0.23
9	A	1510	1394	3.80
10	A	1472	1360	0.12
11	A	1386	1280	0.39
12	A	1270	1173	0.08
13	A	1154	1065	0.04
14	A	1051	970	0.17
15	A	881	813	0.02
16	A	837	773	1.52
17	A	336	311	0.02
18	A	281	259	0.02
19	A	116	107	0.00
20	B	3227	2981	55.06
21	B	3222	2976	85.11
22	B	3180	2938	30.72
23	B	3147	2907	22.16
24	B	3136	2896	27.16
25	B	1598	1476	10.88
26	B	1590	1469	6.47
27	B	1579	1459	0.67
28	B	1513	1397	6.27
29	B	1453	1342	2.14
30	B	1361	1257	0.31
31	B	1222	1129	2.49
32	B	1025	947	0.10
33	B	1018	940	3.29
34	B	786	726	3.59
35	B	456	421	0.33
36	B	226	209	0.03

Unscaled Zero Point Vibrational Energy (zpe) 30366.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 28049.7 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 CID/6-31G*

A	B	C
0.78689	0.12164	0.11422

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability