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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-158.274536
Energy at 298.15K	-158.285019
HF Energy	-158.274536
Nuclear repulsion energy	130.176169

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3036	2999	0.00
2	A_g	2963	2927	0.00
3	A_g	2941	2906	0.00
4	A_g	1453	1435	0.00
5	A_g	1434	1417	0.00
6	A_g	1358	1342	0.00
7	A_g	1341	1325	0.00
8	A_g	1134	1120	0.00
9	A_g	1050	1038	0.00
10	A_g	823	813	0.00
11	A_g	413	408	0.00
12	A_u	3030	2993	96.65
13	A_u	2988	2952	21.65
14	A_u	1448	1430	15.25
15	A_u	1246	1231	0.14
16	A_u	932	921	1.10
17	A_u	716	707	4.37
18	A_u	210	207	0.00
19	A_u	124	122	0.01
20	B_g	3027	2990	0.00
21	B_g	2964	2928	0.00
22	B_g	1446	1428	0.00
23	B_g	1289	1274	0.00
24	B_g	1167	1153	0.00
25	B_g	786	777	0.00
26	B_g	249	246	0.00
27	B_u	3037	3000	67.90
28	B_u	2962	2927	83.01
29	B_u	2951	2916	41.82
30	B_u	1460	1443	9.33
31	B_u	1439	1422	2.04
32	B_u	1360	1343	6.09
33	B_u	1276	1260	2.30
34	B_u	1001	989	0.05
35	B_u	948	937	6.64
36	B_u	247	244	0.03

Unscaled Zero Point Vibrational Energy (zpe) 28124.4 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 27784.1 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 PBEPBE/Def2TZVPP

A	B	C
0.77916	0.12043	0.11312

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	0.640	0.000
C2	-0.421	-0.640	0.000
C3	-0.421	1.918	0.000
C4	0.421	-1.918	0.000
H5	1.085	0.634	0.880
H6	1.085	0.634	-0.880
H7	-1.085	-0.634	0.880
H8	-1.085	-0.634	-0.880
H9	0.208	2.819	0.000
H10	-0.208	-2.819	0.000
H11	-1.070	1.963	-0.887
H12	-1.070	1.963	0.887
H13	1.070	-1.963	-0.887
H14	1.070	-1.963	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5318	1.5306	2.5577	1.1028	1.1028	2.1599	2.1599	2.1897	3.5155	2.1821	2.1821	2.8255	2.8255
C2	1.5318		2.5577	1.5306	2.1599	2.1599	1.1028	1.1028	3.5155	2.1897	2.8255	2.8255	2.1821	2.1821
C3	1.5306	2.5577		3.9272	2.1663	2.1663	2.7797	2.7797	1.0989	4.7417	1.1000	1.1000	4.2513	4.2513
C4	2.5577	1.5306	3.9272		2.7797	2.7797	2.1663	2.1663	4.7417	1.0989	4.2513	4.2513	1.1000	1.1000
H5	1.1028	2.1599	2.1663	2.7797		1.7608	2.5131	3.0686	2.5141	3.7905	3.0880	2.5322	3.1414	2.5970
H6	1.1028	2.1599	2.1663	2.7797	1.7608		3.0686	2.5131	2.5141	3.7905	2.5322	3.0880	2.5970	3.1414
H7	2.1599	1.1028	2.7797	2.1663	2.5131	3.0686		1.7608	3.7905	2.5141	3.1414	2.5970	3.0880	2.5322
H8	2.1599	1.1028	2.7797	2.1663	3.0686	2.5131	1.7608		3.7905	2.5141	2.5970	3.1414	2.5322	3.0880
H9	2.1897	3.5155	1.0989	4.7417	2.5141	2.5141	3.7905	3.7905		5.6533	1.7753	1.7753	4.9397	4.9397
H10	3.5155	2.1897	4.7417	1.0989	3.7905	3.7905	2.5141	2.5141	5.6533		4.9397	4.9397	1.7753	1.7753
H11	2.1821	2.8255	1.1000	4.2513	3.0880	2.5322	3.1414	2.5970	1.7753	4.9397		1.7741	4.4717	4.8108
H12	2.1821	2.8255	1.1000	4.2513	2.5322	3.0880	2.5970	3.1414	1.7753	4.9397	1.7741		4.8108	4.4717
H13	2.8255	2.1821	4.2513	1.1000	3.1414	2.5970	3.0880	2.5322	4.9397	1.7753	4.4717	4.8108		1.7741
H14	2.8255	2.1821	4.2513	1.1000	2.5970	3.1414	2.5322	3.0880	4.9397	1.7753	4.8108	4.4717	1.7741

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.269	C1	C2	H7	109.052
C1	C2	H8	109.052	C1	C3	H9	111.709
C1	C3	H11	111.037	C1	C3	H12	111.037
C2	C1	C3	113.269	C2	C1	H5	109.052
C2	C1	H6	109.052	C2	C4	H10	111.709
C2	C4	H13	111.037	C2	C4	H14	111.037
C3	C1	H5	109.627	C3	C1	H6	109.627
C4	C2	H7	109.627	C4	C2	H8	109.627
H5	C1	H6	105.949	H7	C2	H8	105.949
H9	C3	H11	107.686	H9	C3	H12	107.686
H10	C4	H13	107.686	H10	C4	H14	107.686
H11	C3	H12	107.496	H13	C4	H14	107.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.080
3	C	-0.251
4	C	-0.251
5	H	0.052
6	H	0.052
7	H	0.052
8	H	0.052
9	H	0.080
10	H	0.080
11	H	0.073
12	H	0.073
13	H	0.073
14	H	0.073

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.051	0.437	0.000
y	0.437	-29.420	0.000
z	0.000	0.000	-28.250

Traceless
	x	y	z
x	-0.216	0.437	0.000
y	0.437	-0.769	0.000
z	0.000	0.000	0.986

Polar
3z²-r²	1.971
x²-y²	0.368
xy	0.437
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.601	-0.323	0.000
y	-0.323	9.212	0.000
z	0.000	0.000	7.187

<r²> (average value of r²) Å²

<r²>	119.781
(<r²>)^1/2	10.944

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-158.273287
Energy at 298.15K	-158.283821
HF Energy	-158.273287
Nuclear repulsion energy	131.921107

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3006	33.58
2	A	3031	2994	3.68
3	A	2982	2946	25.62
4	A	2966	2931	30.34
5	A	2944	2909	14.29
6	A	1460	1442	1.55
7	A	1452	1435	5.52
8	A	1434	1416	0.05
9	A	1362	1345	3.84
10	A	1324	1308	0.76
11	A	1269	1253	0.22
12	A	1154	1140	0.05
13	A	1069	1056	0.16
14	A	960	949	0.30
15	A	816	806	0.00
16	A	771	762	2.06
17	A	312	308	0.04
18	A	254	251	0.01
19	A	109	107	0.00
20	B	3039	3002	43.93
21	B	3032	2995	72.24
22	B	2985	2949	29.93
23	B	2965	2929	25.63
24	B	2947	2912	29.72
25	B	1454	1436	10.89
26	B	1445	1428	10.02
27	B	1431	1414	0.40
28	B	1359	1343	7.62
29	B	1324	1308	1.48
30	B	1246	1231	0.37
31	B	1116	1103	2.17
32	B	950	939	2.40
33	B	937	925	2.46
34	B	725	717	4.50
35	B	416	411	0.45
36	B	206	204	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28143.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 27802.7 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 PBEPBE/Def2TZVPP

A	B	C
0.44411	0.15643	0.13405

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.726	0.624
C2	-0.251	-0.726	0.624
C3	-0.251	1.563	-0.558
C4	0.251	-1.563	-0.558
H5	-0.060	1.208	1.563
H6	1.353	0.724	0.629
H7	0.060	-1.208	1.563
H8	-1.353	-0.724	0.629
H9	0.096	2.603	-0.480
H10	-0.096	-2.603	-0.480
H11	0.105	1.169	-1.519
H12	-1.350	1.579	-0.590
H13	-0.105	-1.169	-1.519
H14	1.350	-1.579	-0.590

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5353	1.5323	2.5755	1.1011	1.1023	2.1582	2.1618	2.1829	3.5235	2.1926	2.1827	2.8818	2.8273
C2	1.5353		2.5755	1.5323	2.1582	2.1618	1.1011	1.1023	3.5235	2.1829	2.8818	2.8273	2.1926	2.1827
C3	1.5323	2.5755		3.1661	2.1589	2.1642	3.5033	2.8025	1.0986	4.1694	1.0985	1.0999	2.8995	3.5267
C4	2.5755	1.5323	3.1661		3.5033	2.8025	2.1589	2.1642	4.1694	1.0986	2.8995	3.5267	1.0985	1.0999
H5	1.1011	2.1582	2.1589	3.5033		1.7616	2.4188	2.5054	2.4787	4.3239	3.0869	2.5376	3.8923	3.7939
H6	1.1023	2.1618	2.1642	2.8025	1.7616		2.5054	3.0691	2.5178	3.7942	2.5235	3.0861	3.2130	2.6061
H7	2.1582	1.1011	3.5033	2.1589	2.4188	2.5054		1.7616	4.3239	2.4787	3.8923	3.7939	3.0869	2.5376
H8	2.1618	1.1023	2.8025	2.1642	2.5054	3.0691	1.7616		3.7942	2.5178	3.2130	2.6061	2.5235	3.0861
H9	2.1829	3.5235	1.0986	4.1694	2.4787	2.5178	4.3239	3.7942		5.2089	1.7710	1.7748	3.9170	4.3674
H10	3.5235	2.1829	4.1694	1.0986	4.3239	3.7942	2.4787	2.5178	5.2089		3.9170	4.3674	1.7710	1.7748
H11	2.1926	2.8818	1.0985	2.8995	3.0869	2.5235	3.8923	3.2130	1.7710	3.9170		1.7748	2.3467	3.1563
H12	2.1827	2.8273	1.0999	3.5267	2.5376	3.0861	3.7939	2.6061	1.7748	4.3674	1.7748		3.1563	4.1553
H13	2.8818	2.1926	2.8995	1.0985	3.8923	3.2130	3.0869	2.5235	3.9170	1.7710	2.3467	3.1563		1.7748
H14	2.8273	2.1827	3.5267	1.0999	3.7939	2.6061	2.5376	3.0861	4.3674	1.7748	3.1563	4.1553	1.7748

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.189	C1	C2	H7	108.777
C1	C2	H8	108.984	C1	C3	H9	111.069
C1	C3	H11	111.852	C1	C3	H12	110.970
C2	C1	C3	114.189	C2	C1	H5	108.777
C2	C1	H6	108.984	C2	C4	H10	111.069
C2	C4	H13	111.852	C2	C4	H14	110.970
C3	C1	H5	109.033	C3	C1	H6	109.381
C4	C2	H7	109.033	C4	C2	H8	109.381
H5	C1	H6	106.169	H7	C2	H8	106.169
H9	C3	H11	107.430	H9	C3	H12	107.660
H10	C4	H13	107.430	H10	C4	H14	107.660
H11	C3	H12	107.666	H13	C4	H14	107.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.079
3	C	-0.254
4	C	-0.254
5	H	0.061
6	H	0.047
7	H	0.061
8	H	0.047
9	H	0.078
10	H	0.078
11	H	0.076
12	H	0.072
13	H	0.076
14	H	0.072

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.102	0.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.577	0.087	0.000
y	0.087	-28.994	0.000
z	0.000	0.000	-28.948

Traceless
	x	y	z
x	0.394	0.087	0.000
y	0.087	-0.232	0.000
z	0.000	0.000	-0.162

Polar
3z²-r²	-0.325
x²-y²	0.417
xy	0.087
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.326	-0.102	0.000
y	-0.102	8.729	0.000
z	0.000	0.000	7.705

<r²> (average value of r²) Å²

<r²>	107.793
(<r²>)^1/2	10.382

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)