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 G3

	hartrees
Energy at 0K	-158.264823
Energy at 298.15K	-158.257943
HF Energy	-157.298409
Nuclear repulsion energy	130.838254

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 HF/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_g	3260	3072	0.00	167.44	0.65	0.79
2	A_g	3199	3014	0.00	316.49	0.02	0.04
3	A_g	3184	3000	0.00	58.33	0.37	0.54
4	A_g	1651	1555	0.00	9.47	0.75	0.86
5	A_g	1635	1540	0.00	46.46	0.74	0.85
6	A_g	1567	1476	0.00	3.62	0.70	0.82
7	A_g	1544	1455	0.00	0.87	0.70	0.83
8	A_g	1273	1200	0.00	5.53	0.30	0.46
9	A_g	1137	1071	0.00	16.03	0.63	0.77
10	A_g	903	851	0.00	14.97	0.29	0.45
11	A_g	453	426	0.00	3.04	0.16	0.28
12	A_u	3262	3074	180.49	0.00	0.64	0.78
13	A_u	3223	3036	18.40	0.00	0.00	0.00
14	A_u	1645	1550	9.95	0.00	0.00	0.00
15	A_u	1410	1329	0.33	0.00	0.00	0.00
16	A_u	1042	982	0.55	0.00	0.00	0.00
17	A_u	789	743	1.94	0.00	0.34	0.51
18	A_u	241	227	0.00	0.00	0.00	0.00
19	A_u	127	120	0.01	0.00	0.00	0.00
20	B_g	3255	3067	0.00	78.48	0.75	0.86
21	B_g	3202	3017	0.00	176.85	0.75	0.86
22	B_g	1644	1549	0.00	35.49	0.75	0.86
23	B_g	1454	1370	0.00	23.36	0.75	0.86
24	B_g	1326	1249	0.00	1.54	0.75	0.86
25	B_g	877	826	0.00	0.39	0.75	0.86
26	B_g	278	262	0.00	0.02	0.75	0.86
27	B_u	3261	3073	122.08	0.00	0.75	0.86
28	B_u	3196	3011	88.59	0.00	0.75	0.86
29	B_u	3190	3005	63.32	0.00	0.75	0.86
30	B_u	1657	1561	3.35	0.00	0.75	0.00
31	B_u	1637	1542	1.28	0.00	0.75	0.86
32	B_u	1566	1475	2.43	0.00	0.00	0.00
33	B_u	1452	1368	5.21	0.00	0.75	0.86
34	B_u	1097	1034	0.70	0.00	0.00	0.00
35	B_u	1055	994	3.29	0.00	0.00	0.00
36	B_u	279	263	0.01	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30983.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 29192.2 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=FULL/6-31G*

A	B	C
0.78339	0.12180	0.11435

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.635	0.000
C2	0.422	-0.635	0.000
C3	0.422	1.906	0.000
C4	-0.422	-1.906	0.000
H5	-1.080	0.629	0.878
H6	-1.080	0.629	-0.878
H7	1.080	-0.629	0.878
H8	1.080	-0.629	-0.878
H9	-0.204	2.803	0.000
H10	1.066	1.946	0.884
H11	1.066	1.946	-0.884
H12	0.204	-2.803	0.000
H13	-1.066	-1.946	0.884
H14	-1.066	-1.946	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5250	1.5246	2.5410	1.0970	1.0970	2.1503	2.1503	2.1781	2.1700	2.1700	3.4944	2.8030	2.8030
C2	1.5250		2.5410	1.5246	2.1503	2.1503	1.0970	1.0970	3.4944	2.8030	2.8030	2.1781	2.1700	2.1700
C3	1.5246	2.5410		3.9034	2.1570	2.1570	2.7622	2.7622	1.0936	1.0941	1.0941	4.7133	4.2218	4.2218
C4	2.5410	1.5246	3.9034		2.7622	2.7622	2.1570	2.1570	4.7133	4.2218	4.2218	1.0936	1.0941	1.0941
H5	1.0970	2.1503	2.1570	2.7622		1.7552	2.4996	3.0543	2.5020	2.5168	3.0719	3.7679	2.5750	3.1197
H6	1.0970	2.1503	2.1570	2.7622	1.7552		3.0543	2.4996	2.5020	3.0719	2.5168	3.7679	3.1197	2.5750
H7	2.1503	1.0970	2.7622	2.1570	2.4996	3.0543		1.7552	3.7679	2.5750	3.1197	2.5020	2.5168	3.0719
H8	2.1503	1.0970	2.7622	2.1570	3.0543	2.4996	1.7552		3.7679	3.1197	2.5750	2.5020	3.0719	2.5168
H9	2.1781	3.4944	1.0936	4.7133	2.5020	2.5020	3.7679	3.7679		1.7683	1.7683	5.6200	4.9059	4.9059
H10	2.1700	2.8030	1.0941	4.2218	2.5168	3.0719	2.5750	3.1197	1.7683		1.7673	4.9059	4.4365	4.7755
H11	2.1700	2.8030	1.0941	4.2218	3.0719	2.5168	3.1197	2.5750	1.7683	1.7673		4.9059	4.7755	4.4365
H12	3.4944	2.1781	4.7133	1.0936	3.7679	3.7679	2.5020	2.5020	5.6200	4.9059	4.9059		1.7683	1.7683
H13	2.8030	2.1700	4.2218	1.0941	2.5750	3.1197	2.5168	3.0719	4.9059	4.4365	4.7755	1.7683		1.7673
H14	2.8030	2.1700	4.2218	1.0941	3.1197	2.5750	3.0719	2.5168	4.9059	4.7755	4.4365	1.7683	1.7673

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.080	C1	C2	H7	109.240
C1	C2	H8	109.240	C1	C3	H9	111.281
C1	C3	H11	111.130	C1	C3	H12	30.846
C2	C1	C3	113.080	C2	C1	H5	109.240
C2	C1	H6	109.240	C2	C4	H10	17.243
C2	C4	H13	111.130	C2	C4	H14	111.130
C3	C1	H5	109.388	C3	C1	H6	109.388
C4	C2	H7	109.388	C4	C2	H8	109.388
H5	C1	H6	106.276	H7	C2	H8	106.276
H9	C3	H11	107.733	H9	C3	H12	142.127
H10	C4	H13	94.477	H10	C4	H14	114.339
H11	C3	H12	94.008	H13	C4	H14	107.663

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at G3

	hartrees
Energy at 0K	-158.263737
Energy at 298.15K	-158.256913
Nuclear repulsion energy	132.532906

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 HF/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	3275	3085	63.29	61.80	0.75	0.86
2	A	3256	3068	0.48	144.20	0.61	0.76
3	A	3219	3033	37.02	172.13	0.28	0.44
4	A	3201	3016	22.62	256.29	0.08	0.15
5	A	3189	3004	32.53	91.58	0.37	0.54
6	A	1657	1561	0.08	2.69	0.73	0.84
7	A	1653	1557	3.41	10.45	0.75	0.86
8	A	1635	1540	0.27	28.04	0.74	0.85
9	A	1566	1475	1.79	3.07	0.74	0.85
10	A	1526	1438	0.53	2.32	0.72	0.84
11	A	1435	1352	0.26	16.13	0.73	0.84
12	A	1310	1235	0.13	1.00	0.23	0.38
13	A	1162	1094	0.05	6.99	0.64	0.78
14	A	1082	1019	0.20	3.38	0.26	0.41
15	A	896	844	0.13	7.14	0.19	0.32
16	A	851	801	0.86	7.51	0.14	0.25
17	A	344	324	0.01	0.48	0.05	0.09
18	A	280	264	0.02	0.08	0.23	0.37
19	A	119	112	0.00	0.06	0.75	0.86
20	B	3265	3076	90.18	9.57	0.75	0.86
21	B	3259	3070	132.52	0.37	0.75	0.86
22	B	3221	3035	37.13	54.29	0.75	0.86
23	B	3198	3013	29.68	0.78	0.75	0.86
24	B	3186	3001	31.56	31.77	0.75	0.86
25	B	1652	1556	6.88	6.04	0.75	0.86
26	B	1644	1549	4.80	2.72	0.75	0.86
27	B	1632	1537	0.38	39.41	0.75	0.86
28	B	1570	1479	4.43	3.29	0.75	0.86
29	B	1508	1421	5.26	0.77	0.75	0.86
30	B	1408	1326	0.47	4.86	0.75	0.86
31	B	1261	1188	1.89	2.20	0.75	0.86
32	B	1053	992	0.96	0.25	0.75	0.86
33	B	1030	970	1.30	9.51	0.75	0.86
34	B	811	764	2.33	0.27	0.75	0.86
35	B	464	437	0.15	0.22	0.75	0.86
36	B	229	216	0.02	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 31020.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 29227.3 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 MP2=FULL/6-31G*

A	B	C
0.78339	0.12180	0.11435

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

Geometric Data calculated at MP2=FULL/6-31G*

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: G3

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: G3

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)