CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-269.186358
Energy at 298.15K	-269.201034
HF Energy	-269.186358
Nuclear repulsion energy	262.255141

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3443	3.32
2	A	3572	3438	0.67
3	A	3483	3352	2.11
4	A	3480	3349	5.74
5	A	3114	2997	48.47
6	A	3106	2989	46.08
7	A	3085	2969	17.38
8	A	3064	2949	46.07
9	A	3046	2932	17.70
10	A	3029	2915	39.52
11	A	2941	2831	135.05
12	A	2921	2811	76.56
13	A	1667	1605	43.87
14	A	1646	1585	51.13
15	A	1525	1468	7.34
16	A	1524	1467	6.53
17	A	1517	1460	4.23
18	A	1497	1441	1.58
19	A	1425	1372	9.70
20	A	1423	1370	0.73
21	A	1421	1368	5.71
22	A	1381	1329	16.93
23	A	1343	1292	3.76
24	A	1304	1255	1.18
25	A	1282	1233	2.36
26	A	1256	1209	1.63
27	A	1185	1140	4.00
28	A	1144	1101	6.44
29	A	1094	1053	3.22
30	A	1063	1024	6.36
31	A	1053	1014	2.43
32	A	1005	967	1.12
33	A	968	932	25.47
34	A	916	881	21.30
35	A	901	867	59.36
36	A	849	817	149.73
37	A	810	779	28.63
38	A	760	731	1.86
39	A	613	590	20.26
40	A	433	417	5.53
41	A	370	356	4.70
42	A	333	320	40.75
43	A	272	262	40.86
44	A	265	255	17.39
45	A	233	224	5.02
46	A	209	201	3.14
47	A	140	134	5.61
48	A	86	82	0.62

Unscaled Zero Point Vibrational Energy (zpe) 36663.6 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 35288.7 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 TPSSh/6-31+G**

A	B	C
0.18646	0.07292	0.06309

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.962	-0.630	-0.640
H2	1.878	0.140	-1.302
H3	2.942	-0.892	-0.576
C4	-2.420	-0.343	-0.100
H5	-3.046	-1.164	-0.464
H6	-2.770	-0.077	0.905
H7	-2.605	0.514	-0.759
N8	0.028	1.501	-0.333
H9	0.523	2.261	0.132
H10	-0.909	1.838	-0.541
C11	-0.941	-0.756	-0.087
H12	-0.830	-1.678	0.497
H13	-0.600	-0.982	-1.102
C14	1.434	-0.215	0.662
H15	2.031	0.577	1.153
H16	1.436	-1.079	1.337
C17	-0.007	0.300	0.522
H18	-0.369	0.525	1.543

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0188	1.0165	4.4247	5.0397	5.0088	4.7094	2.8939	3.3197	3.7872	2.9577	3.1908	2.6274	1.4643	2.1620	2.0944	2.4679	3.3956
H2	1.0188		1.6503	4.4896	5.1628	5.1508	4.5316	2.4931	2.8966	3.3517	3.1979	3.7244	2.7283	2.0444	2.4981	2.9406	2.6282	3.6459
H3	1.0165	1.6503		5.4112	5.9953	5.9572	5.7252	3.7786	4.0365	4.7208	3.9159	3.9988	3.5822	2.0651	2.4448	2.4418	3.3649	4.1785
C4	4.4247	4.4896	5.4112		1.0950	1.0970	1.0965	3.0738	3.9361	2.6897	1.5359	2.1607	2.1739	3.9305	4.7147	4.1807	2.5740	2.7670
H5	5.0397	5.1628	5.9953	1.0950		1.7698	1.7601	4.0708	4.9821	3.6860	2.1774	2.4698	2.5343	4.7156	5.6056	4.8313	3.5150	3.7475
H6	5.0088	5.1508	5.9572	1.0970	1.7698		1.7736	3.4432	4.1120	3.0370	2.1891	2.5489	3.0917	4.2134	4.8520	4.3456	2.8155	2.5560
H7	4.7094	4.5316	5.7252	1.0965	1.7601	1.7736		2.8439	3.6914	2.1626	2.1982	3.0874	2.5250	4.3428	5.0149	4.8229	2.9047	3.2085
N8	2.8939	2.4931	3.7786	3.0738	4.0708	3.4432	2.8439		1.0188	1.0172	2.4683	3.3956	2.6746	2.4314	2.6597	3.3809	1.4749	2.1519
H9	3.3197	2.8966	4.0365	3.9361	4.9821	4.1120	3.6914	1.0188		1.6373	3.3599	4.1802	3.6470	2.6908	2.4802	3.6662	2.0680	2.4086
H10	3.7872	3.3517	4.7208	2.6897	3.6860	3.0370	2.1626	1.0172	1.6373		2.6334	3.6666	2.8924	3.3392	3.6196	4.1876	2.0759	2.5213
C11	2.9577	3.1979	3.9159	1.5359	2.1774	2.1891	2.1982	2.4683	3.3599	2.6334		1.0969	1.0944	2.5478	3.4851	2.7898	1.5358	2.1498
H12	3.1908	3.7244	3.9988	2.1607	2.4698	2.5489	3.0874	3.3956	4.1802	3.6666	1.0969		1.7582	2.6998	3.7011	2.4896	2.1426	2.4814
H13	2.6274	2.7283	3.5822	2.1739	2.5343	3.0917	2.5250	2.6746	3.6470	2.8924	1.0944	1.7582		2.7993	3.8000	3.1790	2.1531	3.0527
C14	1.4643	2.0444	2.0651	3.9305	4.7156	4.2134	4.3428	2.4314	2.6908	3.3392	2.5478	2.6998	2.7993		1.1072	1.0967	1.5362	2.1388
H15	2.1620	2.4981	2.4448	4.7147	5.6056	4.8520	5.0149	2.6597	2.4802	3.6196	3.4851	3.7011	3.8000	1.1072		1.7695	2.1509	2.4324
H16	2.0944	2.9406	2.4418	4.1807	4.8313	4.3456	4.8229	3.3809	3.6662	4.1876	2.7898	2.4896	3.1790	1.0967	1.7695		2.1560	2.4235
C17	2.4679	2.6282	3.3649	2.5740	3.5150	2.8155	2.9047	1.4749	2.0680	2.0759	1.5358	2.1426	2.1531	1.5362	2.1509	2.1560		1.1060
H18	3.3956	3.6459	4.1785	2.7670	3.7475	2.5560	3.2085	2.1519	2.4086	2.5213	2.1498	2.4814	3.0527	2.1388	2.4324	2.4235	1.1060

picture of 1,2-Butanediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	H15	113.716	N1	C14	H16	108.889
N1	C14	C17	110.648	H2	N1	H3	108.357
H2	N1	C14	109.531	H3	N1	C14	111.415
C4	C11	H12	109.165	C4	C11	H13	110.349
C4	C11	C17	113.848	H5	C4	H6	107.688
H5	C4	H7	106.863	H5	C4	C11	110.590
H6	C4	H7	107.914	H6	C4	C11	111.402
H7	C4	C11	112.163	N8	C17	C11	110.121
N8	C17	C14	107.682	N8	C17	H18	112.195
H9	N8	H10	107.066	H9	N8	C17	110.721
H10	N8	C17	111.489	C11	C17	C14	112.064
C11	C17	H18	107.822	H12	C11	H13	106.705
H12	C11	C17	107.773	H13	C11	C17	108.727
C14	C17	H18	106.965	H15	C14	H16	106.816
H15	C14	C17	107.815	H16	C14	C17	108.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.636
2	H	0.313
3	H	0.288
4	C	-0.580
5	H	0.161
6	H	0.152
7	H	0.138
8	N	-0.671
9	H	0.286
10	H	0.284
11	C	-0.275
12	H	0.147
13	H	0.187
14	C	-0.406
15	H	0.117
16	H	0.144
17	C	0.227
18	H	0.125

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

	x	y	z	Total
	-0.013	1.295	1.380	1.892
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.963	0.043	0.040
y	0.043	9.598	0.084
z	0.040	0.084	9.273

<r²> (average value of r²) Å²

<r²>	207.244
(<r²>)^1/2	14.396

All results from a given calculation for C₄H₁₂N₂ (1,2-Butanediamine)

using model chemistry: TPSSh/6-31+G**

States and conformations

	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 C4H12N2 (1,2-Butanediamine)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₂N₂ (1,2-Butanediamine)