All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-157.851209
Energy at 298.15K	-157.861983
HF Energy	-157.325702
Nuclear repulsion energy	130.870501

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 CISD/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	122	113	0.00
	Au	235	218	0.01
	Bg	269	249	0.00
	Bu	271	250	0.01
	Ag	443	410	0.00
	Au	756	699	3.17
	Bg	844	781	0.00
	Ag	882	816	0.00
	Au	1004	929	0.84
	Bu	1020	944	6.08
	Bu	1073	993	0.10
	Ag	1123	1039	0.00
	Ag	1225	1133	0.00
	Bg	1271	1176	0.00
	Au	1354	1253	0.17
	Bu	1384	1281	0.96
	Bg	1398	1293	0.00
	Ag	1474	1364	0.00
	Bu	1492	1380	8.69
	Ag	1493	1381	0.00
	Ag	1564	1447	0.00
	Bu	1565	1448	3.07
	Bg	1573	1455	0.00
	Au	1574	1457	17.38
	Ag	1577	1460	0.00
	Bu	1586	1467	10.48
	Ag	3110	2877	0.00
	Bu	3116	2883	30.98
	Bu	3118	2885	101.58
	Ag	3122	2888	0.00
	Bg	3136	2902	0.00
	Au	3157	2921	17.53
	Bg	3188	2950	0.00
	Ag	3193	2954	0.00
	Bu	3194	2955	92.18
	Au	3194	2955	139.62

Unscaled Zero Point Vibrational Energy (zpe) 30048.0 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 27803.4 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 CISD/6-311G*

A	B	C
0.78763	0.12149	0.11408

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.637	0.000
C2	0.421	-0.637	0.000
C3	0.421	1.908	0.000
C4	-0.421	-1.908	0.000
H5	-1.077	0.633	0.874
H6	-1.077	0.633	-0.874
H7	1.077	-0.633	0.874
H8	1.077	-0.633	-0.874
H9	-0.204	2.801	0.000
H10	1.063	1.953	0.880
H11	1.063	1.953	-0.880
H12	0.204	-2.801	0.000
H13	-1.063	-1.953	0.880
H14	-1.063	-1.953	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5263	1.5253	2.5450	1.0926	1.0926	2.1489	2.1489	2.1753	2.1704	2.1704	3.4938	2.8097	2.8097
C2	1.5263		2.5450	1.5253	2.1489	2.1489	1.0926	1.0926	3.4938	2.8097	2.8097	2.1753	2.1704	2.1704
C3	1.5253	2.5450		3.9086	2.1529	2.1529	2.7659	2.7659	1.0894	1.0902	1.0902	4.7145	4.2297	4.2297
C4	2.5450	1.5253	3.9086		2.7659	2.7659	2.1529	2.1529	4.7145	4.2297	4.2297	1.0894	1.0902	1.0902
H5	1.0926	2.1489	2.1529	2.7659		1.7475	2.4979	3.0485	2.4957	2.5149	3.0659	3.7673	2.5860	3.1244
H6	1.0926	2.1489	2.1529	2.7659	1.7475		3.0485	2.4979	2.4957	3.0659	2.5149	3.7673	3.1244	2.5860
H7	2.1489	1.0926	2.7659	2.1529	2.4979	3.0485		1.7475	3.7673	2.5860	3.1244	2.4957	2.5149	3.0659
H8	2.1489	1.0926	2.7659	2.1529	3.0485	2.4979	1.7475		3.7673	3.1244	2.5860	2.4957	3.0659	2.5149
H9	2.1753	3.4938	1.0894	4.7145	2.4957	2.4957	3.7673	3.7673		1.7599	1.7599	5.6168	4.9109	4.9109
H10	2.1704	2.8097	1.0902	4.2297	2.5149	3.0659	2.5860	3.1244	1.7599		1.7596	4.9109	4.4479	4.7833
H11	2.1704	2.8097	1.0902	4.2297	3.0659	2.5149	3.1244	2.5860	1.7599	1.7596		4.9109	4.7833	4.4479
H12	3.4938	2.1753	4.7145	1.0894	3.7673	3.7673	2.4957	2.4957	5.6168	4.9109	4.9109		1.7599	1.7599
H13	2.8097	2.1704	4.2297	1.0902	2.5860	3.1244	2.5149	3.0659	4.9109	4.4479	4.7833	1.7599		1.7596
H14	2.8097	2.1704	4.2297	1.0902	3.1244	2.5860	3.0659	2.5149	4.9109	4.7833	4.4479	1.7599	1.7596

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.023		C1	C2	H7	109.154
C1	C2	H8	109.154		C1	C3	H9	111.515
C1	C3	H11	111.071		C1	C3	H12	30.860
C2	C1	C3	113.023		C2	C1	H5	109.154
C2	C1	H6	109.154		C2	C4	H10	17.250
C2	C4	H13	111.071		C2	C4	H14	111.071
C3	C1	H5	109.540		C3	C1	H6	109.540
C4	C2	H7	109.540		C4	C2	H8	109.540
H5	C1	H6	106.201		H7	C2	H8	106.201
H9	C3	H11	107.697		H9	C3	H12	142.375
H10	C4	H13	94.386		H10	C4	H14	114.343
H11	C3	H12	93.918		H13	C4	H14	107.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-157.850048
Energy at 298.15K
Nuclear repulsion energy	132.739081

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 CISD/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	3206	2967	44.32
2	A	3190	2951	0.33
3	A	3150	2915	29.82
4	A	3124	2891	13.72
5	A	3115	2882	36.86
6	A	1588	1469	0.89
7	A	1582	1464	6.25
8	A	1563	1446	0.43
9	A	1493	1382	5.75
10	A	1457	1348	0.01
11	A	1377	1274	0.56
12	A	1257	1163	0.09
13	A	1143	1058	0.11
14	A	1041	963	0.20
15	A	872	807	0.00
16	A	830	768	1.64
17	A	331	306	0.01
18	A	285	264	0.03
19	A	117	109	0.01
20	B	3197	2958	68.89
21	B	3191	2953	102.56
22	B	3154	2919	28.81
23	B	3120	2887	25.53
24	B	3112	2880	30.55
25	B	1581	1463	16.54
26	B	1573	1456	7.90
27	B	1562	1445	0.79
28	B	1496	1384	7.14
29	B	1440	1333	0.74
30	B	1351	1250	0.24
31	B	1210	1119	2.28
32	B	1017	941	0.20
33	B	1008	932	3.53
34	B	776	718	3.70
35	B	455	421	0.25
36	B	221	204	0.03

Unscaled Zero Point Vibrational Energy (zpe) 30092.0 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 27844.1 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 CISD/6-311G*

A	B	C
0.78763	0.12149	0.11408

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability