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 MP2/6-311G*

	hartrees
Energy at 0K	-157.886463
Energy at 298.15K	-157.897150
HF Energy	-157.325355
Nuclear repulsion energy	130.626149

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3005	0.00
2	A_g	3073	2920	0.00
3	A_g	3063	2911	0.00
4	A_g	1543	1466	0.00
5	A_g	1527	1451	0.00
6	A_g	1446	1374	0.00
7	A_g	1424	1353	0.00
8	A_g	1194	1135	0.00
9	A_g	1106	1051	0.00
10	A_g	866	823	0.00
11	A_g	433	412	0.00
12	A_u	3161	3004	99.24
13	A_u	3123	2968	22.28
14	A_u	1542	1465	19.87
15	A_u	1319	1254	0.17
16	A_u	980	932	1.07
17	A_u	740	703	3.93
18	A_u	231	219	0.01
19	A_u	120	114	0.00
20	B_g	3158	3001	0.00
21	B_g	3102	2948	0.00
22	B_g	1540	1463	0.00
23	B_g	1362	1295	0.00
24	B_g	1239	1177	0.00
25	B_g	825	784	0.00
26	B_g	264	251	0.00
27	B_u	3162	3005	67.57
28	B_u	3073	2920	93.14
29	B_u	3070	2917	24.18
30	B_u	1550	1473	13.24
31	B_u	1530	1454	2.80
32	B_u	1448	1376	11.46
33	B_u	1340	1274	0.49
34	B_u	1053	1001	0.15
35	B_u	994	945	8.09
36	B_u	264	251	0.02

Unscaled Zero Point Vibrational Energy (zpe) 29513.1 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 28046.3 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 MP2/6-311G*

A	B	C
0.78282	0.12127	0.11387

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.637	0.000
C2	-0.422	-0.637	0.000
C3	-0.422	1.910	0.000
C4	0.422	-1.910	0.000
H5	1.080	0.630	0.878
H6	1.080	0.630	-0.878
H7	-1.080	-0.630	0.878
H8	-1.080	-0.630	-0.878
H9	0.203	2.807	0.000
H10	-0.203	-2.807	0.000
H11	-1.066	1.951	-0.883
H12	-1.066	1.951	0.883
H13	1.066	-1.951	-0.883
H14	1.066	-1.951	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5278	1.5279	2.5468	1.0969	1.0969	2.1519	2.1519	2.1814	3.4999	2.1734	2.1734	2.8095	2.8095
C2	1.5278		2.5468	1.5279	2.1519	2.1519	1.0969	1.0969	3.4999	2.1814	2.8095	2.8095	2.1734	2.1734
C3	1.5279	2.5468		3.9124	2.1600	2.1600	2.7667	2.7667	1.0931	4.7222	1.0938	1.0938	4.2316	4.2316
C4	2.5468	1.5279	3.9124		2.7667	2.7667	2.1600	2.1600	4.7222	1.0931	4.2316	4.2316	1.0938	1.0938
H5	1.0969	2.1519	2.1600	2.7667		1.7556	2.5003	3.0551	2.5059	3.7720	3.0745	2.5202	3.1249	2.5814
H6	1.0969	2.1519	2.1600	2.7667	1.7556		3.0551	2.5003	2.5059	3.7720	2.5202	3.0745	2.5814	3.1249
H7	2.1519	1.0969	2.7667	2.1600	2.5003	3.0551		1.7556	3.7720	2.5059	3.1249	2.5814	3.0745	2.5202
H8	2.1519	1.0969	2.7667	2.1600	3.0551	2.5003	1.7556		3.7720	2.5059	2.5814	3.1249	2.5202	3.0745
H9	2.1814	3.4999	1.0931	4.7222	2.5059	2.5059	3.7720	3.7720		5.6286	1.7669	1.7669	4.9161	4.9161
H10	3.4999	2.1814	4.7222	1.0931	3.7720	3.7720	2.5059	2.5059	5.6286		4.9161	4.9161	1.7669	1.7669
H11	2.1734	2.8095	1.0938	4.2316	3.0745	2.5202	3.1249	2.5814	1.7669	4.9161		1.7665	4.4473	4.7853
H12	2.1734	2.8095	1.0938	4.2316	2.5202	3.0745	2.5814	3.1249	1.7669	4.9161	1.7665		4.7853	4.4473
H13	2.8095	2.1734	4.2316	1.0938	3.1249	2.5814	3.0745	2.5202	4.9161	1.7669	4.4473	4.7853		1.7665
H14	2.8095	2.1734	4.2316	1.0938	2.5814	3.1249	2.5202	3.0745	4.9161	1.7669	4.7853	4.4473	1.7665

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.908	C1	C2	H7	109.040
C1	C2	H8	109.040	C1	C3	H9	111.587
C1	C3	H11	110.903	C1	C3	H12	110.903
C2	C1	C3	112.908	C2	C1	H5	109.040
C2	C1	H6	109.040	C2	C4	H10	111.587
C2	C4	H13	110.903	C2	C4	H14	110.903
C3	C1	H5	109.662	C3	C1	H6	109.662
C4	C2	H7	109.662	C4	C2	H8	109.662
H5	C1	H6	106.311	H7	C2	H8	106.311
H9	C3	H11	107.790	H9	C3	H12	107.790
H10	C4	H13	107.790	H10	C4	H14	107.790
H11	C3	H12	107.703	H13	C4	H14	107.703

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-157.885579
Energy at 298.15K	-157.896359
HF Energy	-157.323668
Nuclear repulsion energy	132.642236

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3016	30.14
2	A	3157	3000	0.10
3	A	3113	2958	22.01
4	A	3076	2923	21.41
5	A	3069	2916	27.60
6	A	1556	1479	2.06
7	A	1545	1468	6.24
8	A	1527	1451	0.11
9	A	1449	1377	7.74
10	A	1406	1336	0.13
11	A	1339	1273	0.60
12	A	1224	1163	0.05
13	A	1124	1069	0.14
14	A	1014	963	0.16
15	A	855	813	0.01
16	A	816	775	2.00
17	A	322	306	0.01
18	A	289	275	0.03
19	A	121	115	0.01
20	B	3166	3009	49.63
21	B	3158	3001	74.59
22	B	3120	2965	27.08
23	B	3073	2920	22.55
24	B	3067	2914	28.26
25	B	1547	1470	19.65
26	B	1540	1463	9.91
27	B	1525	1450	0.38
28	B	1450	1378	8.20
29	B	1397	1327	0.40
30	B	1317	1252	0.22
31	B	1178	1119	2.59
32	B	999	950	0.94
33	B	983	935	3.86
34	B	756	719	4.60
35	B	448	426	0.39
36	B	216	206	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29558.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 28089.0 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 MP2/6-311G*

A	B	C
0.43572	0.16197	0.13646

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.246	0.725	0.633
C2	-0.246	-0.725	0.633
C3	-0.246	1.538	-0.565
C4	0.246	-1.538	-0.565
H5	-0.084	1.210	1.558
H6	1.342	0.730	0.652
H7	0.084	-1.210	1.558
H8	-1.342	-0.730	0.652
H9	0.078	2.579	-0.489
H10	-0.078	-2.579	-0.489
H11	0.138	1.142	-1.509
H12	-1.339	1.531	-0.617
H13	-0.138	-1.142	-1.509
H14	1.339	-1.531	-0.617

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5301	1.5288	2.5600	1.0962	1.0971	2.1508	2.1538	2.1739	3.5041	2.1844	2.1729	2.8667	2.8004
C2	1.5301		2.5600	1.5288	2.1508	2.1538	1.0962	1.0971	3.5041	2.1739	2.8667	2.8004	2.1844	2.1729
C3	1.5288	2.5600		3.1149	2.1549	2.1578	3.4885	2.7981	1.0933	4.1215	1.0928	1.0944	2.8437	3.4538
C4	2.5600	1.5288	3.1149		3.4885	2.7981	2.1549	2.1578	4.1215	1.0933	2.8437	3.4538	1.0928	1.0944
H5	1.0962	2.1508	2.1549	3.4885		1.7567	2.4258	2.4840	2.4684	4.3071	3.0761	2.5320	3.8659	3.7773
H6	1.0971	2.1538	2.1578	2.7981	1.7567		2.4840	3.0564	2.5137	3.7781	2.5082	3.0725	3.2198	2.5928
H7	2.1508	1.0962	3.4885	2.1549	2.4258	2.4840		1.7567	4.3071	2.4684	3.8659	3.7773	3.0761	2.5320
H8	2.1538	1.0971	2.7981	2.1578	2.4840	3.0564	1.7567		3.7781	2.5137	3.2198	2.5928	2.5082	3.0725
H9	2.1739	3.5041	1.0933	4.1215	2.4684	2.5137	4.3071	3.7781		5.1611	1.7633	1.7677	3.8650	4.3008
H10	3.5041	2.1739	4.1215	1.0933	4.3071	3.7781	2.4684	2.5137	5.1611		3.8650	4.3008	1.7633	1.7677
H11	2.1844	2.8667	1.0928	2.8437	3.0761	2.5082	3.8659	3.2198	1.7633	3.8650		1.7680	2.3012	3.0630
H12	2.1729	2.8004	1.0944	3.4538	2.5320	3.0725	3.7773	2.5928	1.7677	4.3008	1.7680		3.0630	4.0669
H13	2.8667	2.1844	2.8437	1.0928	3.8659	3.2198	3.0761	2.5082	3.8650	1.7633	2.3012	3.0630		1.7680
H14	2.8004	2.1729	3.4538	1.0944	3.7773	2.5928	2.5320	3.0725	4.3008	1.7677	3.0630	4.0669	1.7680

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.627	C1	C2	H7	108.842
C1	C2	H8	109.017	C1	C3	H9	110.909
C1	C3	H11	111.792	C1	C3	H12	110.767
C2	C1	C3	113.627	C2	C1	H5	108.842
C2	C1	H6	109.017	C2	C4	H10	110.909
C2	C4	H13	111.792	C2	C4	H14	110.767
C3	C1	H5	109.243	C3	C1	H6	109.416
C4	C2	H7	109.243	C4	C2	H8	109.416
H5	C1	H6	106.445	H7	C2	H8	106.445
H9	C3	H11	107.529	H9	C3	H12	107.805
H10	C4	H13	107.529	H10	C4	H14	107.805
H11	C3	H12	107.869	H13	C4	H14	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)