CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-268.944815
Energy at 298.15K	-268.959612
HF Energy	-268.944815
Nuclear repulsion energy	264.224036

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3476	4.43
2	A	3611	3471	1.45
3	A	3529	3391	0.48
4	A	3526	3389	4.00
5	A	3118	2996	39.44
6	A	3113	2992	35.93
7	A	3091	2971	8.00
8	A	3059	2940	48.27
9	A	3052	2933	8.44
10	A	3035	2917	28.27
11	A	2945	2831	123.83
12	A	2928	2814	55.81
13	A	1650	1586	38.91
14	A	1634	1570	44.89
15	A	1506	1448	5.73
16	A	1502	1444	9.01
17	A	1493	1435	5.21
18	A	1477	1419	2.11
19	A	1432	1377	1.71
20	A	1424	1369	7.60
21	A	1407	1352	3.41
22	A	1386	1332	11.48
23	A	1344	1292	1.05
24	A	1304	1254	0.65
25	A	1287	1236	2.30
26	A	1263	1214	1.94
27	A	1195	1149	4.57
28	A	1162	1117	5.99
29	A	1111	1068	4.77
30	A	1076	1034	4.98
31	A	1073	1031	1.94
32	A	1014	975	2.36
33	A	984	946	19.33
34	A	930	894	14.72
35	A	903	868	53.10
36	A	853	820	132.75
37	A	818	787	31.78
38	A	768	738	1.51
39	A	623	599	18.07
40	A	447	430	5.25
41	A	378	363	2.54
42	A	336	323	27.02
43	A	272	261	42.36
44	A	269	258	12.77
45	A	234	225	12.34
46	A	215	207	2.82
47	A	145	140	5.09
48	A	86	83	0.90

Unscaled Zero Point Vibrational Energy (zpe) 36812.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35380.5 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 HSEh1PBE/cc-pVTZ

A	B	C
0.18986	0.07399	0.06408

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.937	-0.652	-0.650
H2	1.945	0.143	-1.279
H3	2.895	-0.964	-0.556
C4	-2.420	-0.335	-0.134
H5	-3.036	-1.158	-0.497
H6	-2.805	-0.035	0.844
H7	-2.554	0.492	-0.830
N8	0.044	1.503	-0.343
H9	0.639	2.204	0.086
H10	-0.870	1.929	-0.407
C11	-0.947	-0.757	-0.039
H12	-0.880	-1.626	0.619
H13	-0.576	-1.053	-1.019
C14	1.420	-0.215	0.652
H15	2.036	0.567	1.122
H16	1.410	-1.074	1.324
C17	-0.006	0.315	0.522
H18	-0.355	0.565	1.535

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0132	1.0125	4.3985	5.0008	5.0096	4.6378	2.8846	3.2225	3.8210	2.9493	3.2396	2.5707	1.4678	2.1536	2.0870	2.4670	3.3927
H2	1.0132		1.6277	4.5381	5.2075	5.2059	4.5353	2.5181	2.7960	3.4464	3.2726	3.8359	2.8026	2.0324	2.4395	2.9229	2.6613	3.6588
H3	1.0125	1.6277		5.3688	5.9349	5.9426	5.6472	3.7764	3.9423	4.7509	3.8821	4.0091	3.5028	2.0487	2.4287	2.3989	3.3494	4.1564
C4	4.3985	4.5381	5.3688		1.0902	1.0927	1.0894	3.0812	3.9814	2.7573	1.5353	2.1458	2.1678	3.9215	4.7167	4.1640	2.5841	2.8041
H5	5.0008	5.2075	5.9349	1.0902		1.7640	1.7508	4.0732	5.0147	3.7720	2.1764	2.4728	2.5172	4.6978	5.5969	4.8054	3.5195	3.7805
H6	5.0096	5.2059	5.9426	1.0927	1.7640		1.7726	3.4484	4.1772	3.0277	2.1802	2.5071	3.0780	4.2333	4.8863	4.3675	2.8385	2.6160
H7	4.6378	4.5353	5.6472	1.0894	1.7508	1.7726		2.8301	3.7368	2.2536	2.1839	3.0641	2.5177	4.3000	4.9886	4.7757	2.8897	3.2308
N8	2.8846	2.5181	3.7764	3.0812	4.0732	3.4484	2.8301		1.0144	1.0108	2.4862	3.4015	2.7159	2.4152	2.6440	3.3596	1.4707	2.1367
H9	3.2225	2.7960	3.9423	3.9814	5.0147	4.1772	3.7368	1.0144		1.6112	3.3612	4.1547	3.6477	2.6042	2.3890	3.5885	2.0438	2.4028
H10	3.8210	3.4464	4.7509	2.7573	3.7720	3.0277	2.2536	1.0108	1.6112		2.7122	3.7003	3.0587	3.3111	3.5555	4.1494	2.0534	2.4288
C11	2.9493	3.2726	3.8821	1.5353	2.1764	2.1802	2.1839	2.4862	3.3612	2.7122		1.0923	1.0885	2.5246	3.4638	2.7409	1.5322	2.1397
H12	3.2396	3.8359	4.0091	2.1458	2.4728	2.5071	3.0641	3.4015	4.1547	3.7003	1.0923		1.7615	2.6989	3.6831	2.4586	2.1304	2.4326
H13	2.5707	2.8026	3.5028	2.1678	2.5172	3.0780	2.5177	2.7159	3.6477	3.0587	1.0885	1.7615		2.7345	3.7456	3.0711	2.1377	3.0318
C14	1.4678	2.0324	2.0487	3.9215	4.6978	4.2333	4.3000	2.4152	2.6042	3.3111	2.5246	2.6989	2.7345		1.1006	1.0914	1.5272	2.1304
H15	2.1536	2.4395	2.4287	4.7167	5.5969	4.8863	4.9886	2.6440	2.3890	3.5555	3.4638	3.6831	3.7456	1.1006		1.7682	2.1438	2.4262
H16	2.0870	2.9229	2.3989	4.1640	4.8054	4.3675	4.7757	3.3596	3.5885	4.1494	2.7409	2.4586	3.0711	1.0914	1.7682		2.1398	2.4180
C17	2.4670	2.6613	3.3494	2.5841	3.5195	2.8385	2.8897	1.4707	2.0438	2.0534	1.5322	2.1304	2.1377	1.5272	2.1438	2.1398		1.1002
H18	3.3927	3.6588	4.1564	2.8041	3.7805	2.6160	3.2308	2.1367	2.4028	2.4288	2.1397	2.4326	3.0318	2.1304	2.4262	2.4180	1.1002

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	113.189	N1	C14	H16	108.370
N1	C14	C17	110.898	H2	N1	H3	106.937
H2	N1	C14	108.618	H3	N1	C14	110.021
C4	C11	H12	108.317	C4	C11	H13	110.261
C4	C11	C17	114.788	H5	C4	H6	107.822
H5	C4	H7	106.881	H5	C4	C11	110.839
H6	C4	H7	108.646	H6	C4	C11	110.996
H7	C4	C11	111.490	N8	C17	C11	111.759
N8	C17	C14	107.330	N8	C17	H18	111.615
H9	N8	H10	105.421	H9	N8	C17	109.277
H10	N8	C17	110.305	C11	C17	C14	111.217
C11	C17	H18	107.618	H12	C11	H13	107.757
H12	C11	C17	107.347	H13	C11	C17	108.122
C14	C17	H18	107.241	H15	C14	H16	107.544
H15	C14	C17	108.241	H16	C14	C17	108.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.309
2	H	0.130
3	H	0.119
4	C	-0.313
5	H	0.104
6	H	0.090
7	H	0.086
8	N	-0.318
9	H	0.124
10	H	0.122
11	C	-0.132
12	H	0.078
13	H	0.096
14	C	-0.084
15	H	0.061
16	H	0.078
17	C	-0.008
18	H	0.075

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

	x	y	z	Total
	0.081	1.261	1.168	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.181	0.331	0.807
y	0.331	-38.743	-0.411
z	0.807	-0.411	-41.008

Traceless
	x	y	z
x	3.695	0.331	0.807
y	0.331	-0.149	-0.411
z	0.807	-0.411	-3.546

Polar
3z²-r²	-7.093
x²-y²	2.563
xy	0.331
xz	0.807
yz	-0.411

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

	x	y	z
x	11.003	0.019	0.102
y	0.019	9.377	0.003
z	0.102	0.003	9.015

<r²> (average value of r²) Å²

<r²>	204.125
(<r²>)^1/2	14.287

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

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