CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-48.183748
Energy at 298.15K	-48.198732
Nuclear repulsion energy	151.321598

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3526	4.16
2	A	3857	3519	0.56
3	A	3737	3410	3.15
4	A	3733	3407	0.63
5	A	3251	2967	75.35
6	A	3220	2938	88.40
7	A	3206	2925	44.47
8	A	3195	2915	66.92
9	A	3169	2892	12.72
10	A	3132	2858	59.71
11	A	3086	2816	169.45
12	A	3060	2792	75.75
13	A	1839	1678	61.23
14	A	1820	1660	60.59
15	A	1659	1514	4.81
16	A	1644	1500	8.35
17	A	1639	1495	6.08
18	A	1627	1485	2.26
19	A	1562	1425	12.74
20	A	1555	1419	2.50
21	A	1548	1413	5.14
22	A	1515	1382	21.64
23	A	1470	1341	1.10
24	A	1415	1291	1.64
25	A	1388	1267	5.80
26	A	1352	1234	5.61
27	A	1289	1176	2.91
28	A	1246	1137	10.85
29	A	1187	1083	7.60
30	A	1149	1049	10.19
31	A	1136	1037	7.02
32	A	1088	992	2.31
33	A	1051	959	21.00
34	A	973	887	3.95
35	A	914	834	31.65
36	A	831	758	1.11
37	A	802	731	161.23
38	A	758	691	266.40
39	A	653	596	48.84
40	A	464	423	3.75
41	A	400	365	2.91
42	A	355	324	38.66
43	A	306	279	41.12
44	A	251	229	0.50
45	A	223	204	2.33
46	A	212	193	22.56
47	A	144	132	5.73
48	A	76	69	1.11

Unscaled Zero Point Vibrational Energy (zpe) 39023.2 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35608.7 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 HF/CEP-121G

A	B	C
0.18486	0.07174	0.06185

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	2.008	-0.601	-0.626
H2	1.916	0.124	-1.308
H3	2.925	-0.993	-0.591
C4	-2.441	-0.359	-0.082
H5	-3.057	-1.162	-0.479
H6	-2.766	-0.167	0.939
H7	-2.657	0.529	-0.672
N8	0.038	1.524	-0.285
H9	0.500	2.293	0.158
H10	-0.827	1.803	-0.696
C11	-0.949	-0.750	-0.132
H12	-0.818	-1.696	0.390
H13	-0.635	-0.916	-1.155
C14	1.432	-0.247	0.675
H15	2.020	0.510	1.205
H16	1.414	-1.133	1.305
C17	-0.008	0.284	0.521
H18	-0.380	0.486	1.530

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		0.9992	0.9986	4.4885	5.0979	5.0421	4.7999	2.9168	3.3558	3.7174	3.0011	3.1960	2.7140	1.4659	2.1419	2.0887	2.4816	3.3957
H2	0.9992		1.6669	4.5526	5.2037	5.2016	4.6354	2.5560	2.9766	3.2742	3.2183	3.6974	2.7601	2.0746	2.5445	2.9423	2.6591	3.6686
H3	0.9986	1.6669		5.4278	5.9858	5.9509	5.7868	3.8422	4.1523	4.6807	3.9087	3.9330	3.6060	2.0952	2.5114	2.4285	3.3865	4.1968
C4	4.4885	4.5526	5.4278		1.0872	1.0885	1.0881	3.1202	3.9674	2.7672	1.5437	2.1551	2.1735	3.9479	4.7240	4.1700	2.5883	2.7501
H5	5.0979	5.2037	5.9858	1.0872		1.7571	1.7486	4.1031	4.9995	3.7165	2.1762	2.4605	2.5264	4.7243	5.6046	4.8143	3.5199	3.7313
H6	5.0421	5.2016	5.9509	1.0885	1.7571		1.7584	3.4955	4.1619	3.2112	2.1883	2.5365	3.0802	4.2066	4.8408	4.3061	2.8259	2.5433
H7	4.7999	4.6354	5.7868	1.0881	1.7486	1.7584		2.8994	3.7105	2.2300	2.2017	3.0759	2.5318	4.3747	5.0401	4.8218	2.9161	3.1685
N8	2.9168	2.5560	3.8422	3.1202	4.1031	3.4955	2.8994		1.0003	0.9982	2.4838	3.3991	2.6770	2.4494	2.6784	3.3881	1.4793	2.1320
H9	3.3558	2.9766	4.1523	3.9674	4.9995	4.1619	3.7105	1.0003		1.6526	3.3826	4.2069	3.6487	2.7546	2.5659	3.7266	2.1035	2.4329
H10	3.7174	3.2742	4.6807	2.7672	3.7165	3.2112	2.2300	0.9982	1.6526		2.6177	3.6634	2.7645	3.3447	3.6596	4.2011	2.1119	2.6250
C11	3.0011	3.2183	3.9087	1.5437	2.1762	2.1883	2.2017	2.4838	3.3826	2.6177		1.0877	1.0836	2.5632	3.4914	2.7919	1.5428	2.1480
H12	3.1960	3.6974	3.9330	2.1551	2.4605	2.5365	3.0759	3.3991	4.2069	3.6634	1.0877		1.7405	2.6907	3.6858	2.4773	2.1429	2.5006
H13	2.7140	2.7601	3.6060	2.1735	2.5264	3.0802	2.5318	2.6770	3.6487	2.7645	1.0836	1.7405		2.8410	3.8288	3.2097	2.1550	3.0406
C14	1.4659	2.0746	2.0952	3.9479	4.7243	4.2066	4.3747	2.4494	2.7546	3.3447	2.5632	2.6907	2.8410		1.0961	1.0869	1.5420	2.1335
H15	2.1419	2.5445	2.5114	4.7240	5.6046	4.8408	5.0401	2.6784	2.5659	3.6596	3.4914	3.6858	3.8288	1.0961		1.7543	2.1521	2.4219
H16	2.0887	2.9423	2.4285	4.1700	4.8143	4.3061	4.8218	3.3881	3.7266	4.2011	2.7919	2.4773	3.2097	1.0869	1.7543		2.1552	2.4275
C17	2.4816	2.6591	3.3865	2.5883	3.5199	2.8259	2.9161	1.4793	2.1035	2.1119	1.5428	2.1429	2.1550	1.5420	2.1521	2.1552		1.0949
H18	3.3957	3.6686	4.1968	2.7501	3.7313	2.5433	3.1685	2.1320	2.4329	2.6250	2.1480	2.5006	3.0406	2.1335	2.4219	2.4275	1.0949

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	112.651	N1	C14	H16	108.909
N1	C14	C17	111.154	H2	N1	H3	113.097
H2	N1	C14	113.257	H3	N1	C14	115.146
C4	C11	H12	108.727	C4	C11	H13	110.411
C4	C11	C17	113.978	H5	C4	H6	107.724
H5	C4	H7	107.000	H5	C4	C11	110.415
H6	C4	H7	107.777	H6	C4	C11	111.299
H7	C4	C11	112.408	N8	C17	C11	110.527
N8	C17	C14	108.314	N8	C17	H18	110.954
H9	N8	H10	111.565	H9	N8	C17	114.678
H10	N8	C17	115.585	C11	C17	C14	112.383
C11	C17	H18	107.838	H12	C11	H13	106.568
H12	C11	C17	107.849	H13	C11	C17	109.015
C14	C17	H18	106.782	H15	C14	H16	106.952
H15	C14	C17	108.134	H16	C14	C17	108.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.720
2	H	0.310
3	H	0.279
4	C	-0.470
5	H	0.152
6	H	0.136
7	H	0.126
8	N	-0.785
9	H	0.283
10	H	0.294
11	C	-0.247
12	H	0.121
13	H	0.158
14	C	-0.132
15	H	0.105
16	H	0.128
17	C	0.160
18	H	0.103

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

	x	y	z	Total
	-0.027	1.209	1.212	1.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.515	-0.180	1.307
y	-0.180	-38.856	-0.753
z	1.307	-0.753	-40.770

Traceless
	x	y	z
x	3.298	-0.180	1.307
y	-0.180	-0.213	-0.753
z	1.307	-0.753	-3.085

Polar
3z²-r²	-6.169
x²-y²	2.341
xy	-0.180
xz	1.307
yz	-0.753

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

	x	y	z
x	9.199	-0.008	0.157
y	-0.008	8.208	-0.075
z	0.157	-0.075	8.025

<r²> (average value of r²) Å²

<r²>	174.394
(<r²>)^1/2	13.206

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

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