CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-158.080727
Energy at 298.15K	-158.073949
HF Energy	-157.297080
Nuclear repulsion energy	130.591267

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 CBS-Q

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_g	3248	3248	0.00	166.36	0.66	0.80
2	A_g	3183	3183	0.00	331.10	0.03	0.05
3	A_g	3169	3169	0.00	40.78	0.52	0.69
4	A_g	1642	1642	0.00	9.79	0.75	0.86
5	A_g	1624	1624	0.00	42.71	0.74	0.85
6	A_g	1556	1556	0.00	3.00	0.67	0.80
7	A_g	1532	1532	0.00	1.09	0.73	0.84
8	A_g	1265	1265	0.00	5.36	0.26	0.41
9	A_g	1131	1131	0.00	15.29	0.62	0.77
10	A_g	898	898	0.00	14.82	0.28	0.44
11	A_g	450	450	0.00	2.98	0.16	0.28
12	A_u	3250	3250	177.86	0.00	0.65	0.79
13	A_u	3212	3212	16.69	0.00	0.41	0.58
14	A_u	1636	1636	10.17	0.00	0.00	0.00
15	A_u	1402	1402	0.29	0.00	0.00	0.00
16	A_u	1034	1034	0.60	0.00	0.00	0.00
17	A_u	783	783	2.15	0.00	0.00	0.00
18	A_u	244	244	0.00	0.00	0.00	0.00
19	A_u	130	130	0.01	0.00	0.00	0.00
20	B_g	3243	3243	0.00	77.08	0.75	0.86
21	B_g	3191	3191	0.00	176.86	0.75	0.86
22	B_g	1635	1635	0.00	33.42	0.75	0.86
23	B_g	1448	1448	0.00	21.81	0.75	0.86
24	B_g	1316	1316	0.00	1.41	0.75	0.86
25	B_g	870	870	0.00	0.35	0.75	0.86
26	B_g	281	281	0.00	0.02	0.75	0.86
27	B_u	3249	3249	118.77	0.00	0.75	0.86
28	B_u	3179	3179	92.65	0.00	0.00	0.00
29	B_u	3176	3176	58.08	0.00	0.00	0.00
30	B_u	1648	1648	3.71	0.00	0.75	0.86
31	B_u	1627	1627	1.17	0.00	0.75	0.86
32	B_u	1552	1552	2.76	0.00	0.00	0.00
33	B_u	1440	1440	4.82	0.00	0.00	0.00
34	B_u	1090	1090	0.63	0.00	0.00	0.00
35	B_u	1047	1047	3.60	0.00	0.00	0.00
36	B_u	278	278	0.02	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30829.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 30829.1 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 CBS-Q

A	B	C
0.77667	0.12087	0.11345

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

Geometric Data calculated at CBS-Q

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.639	0.000
C2	0.422	-0.639	0.000
C3	0.422	1.916	0.000
C4	-0.422	-1.916	0.000
H5	-1.077	0.638	0.872
H6	-1.077	0.638	-0.872
H7	1.077	-0.638	0.872
H8	1.077	-0.638	-0.872
H9	-0.206	2.805	0.000
H10	1.063	1.964	0.879
H11	1.063	1.964	-0.879
H12	0.206	-2.805	0.000
H13	-1.063	-1.964	0.879
H14	-1.063	-1.964	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5317	1.5305	2.5555	1.0909	1.0909	2.1537	2.1537	2.1768	2.1757	2.1757	3.5014	2.8216	2.8216
C2	1.5317		2.5555	1.5305	2.1537	2.1537	1.0909	1.0909	3.5014	2.8216	2.8216	2.1768	2.1757	2.1757
C3	1.5305	2.5555		3.9242	2.1543	2.1543	2.7774	2.7774	1.0886	1.0893	1.0893	4.7265	4.2468	4.2468
C4	2.5555	1.5305	3.9242		2.7774	2.7774	2.1543	2.1543	4.7265	4.2468	4.2468	1.0886	1.0893	1.0893
H5	1.0909	2.1537	2.1543	2.7774		1.7443	2.5036	3.0513	2.4933	2.5179	3.0670	3.7768	2.6021	3.1364
H6	1.0909	2.1537	2.1543	2.7774	1.7443		3.0513	2.5036	2.4933	3.0670	2.5179	3.7768	3.1364	2.6021
H7	2.1537	1.0909	2.7774	2.1543	2.5036	3.0513		1.7443	3.7768	2.6021	3.1364	2.4933	2.5179	3.0670
H8	2.1537	1.0909	2.7774	2.1543	3.0513	2.5036	1.7443		3.7768	3.1364	2.6021	2.4933	3.0670	2.5179
H9	2.1768	3.5014	1.0886	4.7265	2.4933	2.4933	3.7768	3.7768		1.7585	1.7585	5.6259	4.9250	4.9250
H10	2.1757	2.8216	1.0893	4.2468	2.5179	3.0670	2.6021	3.1364	1.7585		1.7580	4.9250	4.4670	4.8004
H11	2.1757	2.8216	1.0893	4.2468	3.0670	2.5179	3.1364	2.6021	1.7585	1.7580		4.9250	4.8004	4.4670
H12	3.5014	2.1768	4.7265	1.0886	3.7768	3.7768	2.4933	2.4933	5.6259	4.9250	4.9250		1.7585	1.7585
H13	2.8216	2.1757	4.2468	1.0893	2.6021	3.1364	2.5179	3.0670	4.9250	4.4670	4.8004	1.7585		1.7580
H14	2.8216	2.1757	4.2468	1.0893	3.1364	2.6021	3.0670	2.5179	4.9250	4.8004	4.4670	1.7585	1.7580

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.134	C1	C2	H7	109.257
C1	C2	H8	109.257	C1	C3	H9	111.318
C1	C3	H11	111.181	C1	C3	H12	30.835
C2	C1	C3	113.134	C2	C1	H5	109.257
C2	C1	H6	109.257	C2	C4	H10	17.227
C2	C4	H13	111.181	C2	C4	H14	111.181
C3	C1	H5	109.395	C3	C1	H6	109.395
C4	C2	H7	109.395	C4	C2	H8	109.395
H5	C1	H6	106.165	H7	C2	H8	106.165
H9	C3	H11	107.693	H9	C3	H12	142.152
H10	C4	H13	94.537	H10	C4	H14	114.402
H11	C3	H12	94.057	H13	C4	H14	107.596

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-158.079196
Energy at 298.15K	-158.072462
Nuclear repulsion energy	132.311211

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 CBS-Q

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	3263	3263	61.54	62.26	0.74	0.85
2	A	3246	3246	0.48	140.56	0.63	0.77
3	A	3209	3209	37.38	163.65	0.36	0.52
4	A	3187	3187	12.95	290.79	0.07	0.13
5	A	3176	3176	41.42	63.84	0.47	0.64
6	A	1648	1648	0.10	2.74	0.73	0.85
7	A	1644	1644	3.60	10.01	0.75	0.86
8	A	1625	1625	0.24	25.84	0.74	0.85
9	A	1553	1553	2.15	3.16	0.74	0.85
10	A	1517	1517	0.30	2.06	0.71	0.83
11	A	1428	1428	0.28	14.72	0.72	0.84
12	A	1302	1302	0.12	1.00	0.21	0.35
13	A	1156	1156	0.07	6.86	0.62	0.77
14	A	1074	1074	0.18	3.13	0.23	0.37
15	A	890	890	0.11	7.50	0.18	0.30
16	A	846	846	0.99	7.01	0.13	0.24
17	A	343	343	0.01	0.44	0.05	0.09
18	A	280	280	0.03	0.08	0.20	0.33
19	A	119	119	0.00	0.07	0.75	0.86
20	B	3254	3254	92.16	8.70	0.75	0.86
21	B	3249	3249	127.51	0.36	0.75	0.86
22	B	3211	3211	32.14	53.91	0.75	0.86
23	B	3182	3182	30.29	1.97	0.75	0.86
24	B	3172	3172	31.76	30.52	0.75	0.86
25	B	1643	1643	7.12	6.25	0.75	0.86
26	B	1635	1635	4.91	2.37	0.75	0.86
27	B	1622	1622	0.35	36.46	0.75	0.86
28	B	1558	1558	4.77	3.04	0.75	0.86
29	B	1494	1494	4.59	0.77	0.75	0.86
30	B	1399	1399	0.47	4.41	0.75	0.86
31	B	1253	1253	1.91	1.97	0.75	0.86
32	B	1045	1045	0.95	0.32	0.75	0.86
33	B	1025	1025	1.48	8.97	0.75	0.86
34	B	804	804	2.51	0.24	0.75	0.86
35	B	461	461	0.18	0.22	0.75	0.86
36	B	230	230	0.02	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30869.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 30869.4 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 CBS-Q

A	B	C
0.77667	0.12087	0.11345

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

Geometric Data calculated at CBS-Q

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)