CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-267.438380
Energy at 298.15K	-267.453550
HF Energy	-267.438380
Nuclear repulsion energy	263.459495

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3468	5.78
2	A	3816	3467	1.20
3	A	3734	3393	2.35
4	A	3732	3391	0.20
5	A	3246	2949	54.41
6	A	3221	2926	67.18
7	A	3206	2913	33.71
8	A	3195	2903	55.63
9	A	3176	2886	7.87
10	A	3157	2869	43.74
11	A	3094	2812	142.34
12	A	3076	2795	52.81
13	A	1801	1636	51.65
14	A	1787	1623	50.46
15	A	1641	1491	4.60
16	A	1627	1479	6.97
17	A	1620	1472	4.81
18	A	1606	1459	0.87
19	A	1567	1424	0.85
20	A	1562	1419	12.20
21	A	1540	1399	2.54
22	A	1517	1379	17.42
23	A	1465	1331	3.33
24	A	1414	1285	1.87
25	A	1400	1272	2.51
26	A	1362	1238	2.20
27	A	1294	1176	6.09
28	A	1246	1132	9.98
29	A	1178	1071	1.46
30	A	1157	1051	8.46
31	A	1126	1023	3.97
32	A	1084	985	6.15
33	A	1049	953	30.80
34	A	976	887	13.28
35	A	972	883	81.35
36	A	915	831	152.00
37	A	868	788	28.97
38	A	823	748	0.27
39	A	665	605	20.51
40	A	472	429	5.18
41	A	408	371	3.15
42	A	354	322	27.26
43	A	288	262	55.02
44	A	283	257	13.47
45	A	250	227	10.57
46	A	233	212	2.19
47	A	151	137	3.38
48	A	86	78	0.78

Unscaled Zero Point Vibrational Energy (zpe) 39128.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35552.1 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 HF/TZVP

A	B	C
0.18829	0.07303	0.06271

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.967	-0.650	-0.642
H2	2.003	0.137	-1.266
H3	2.911	-0.970	-0.520
C4	-2.435	-0.342	-0.133
H5	-3.040	-1.164	-0.497
H6	-2.814	-0.055	0.844
H7	-2.575	0.486	-0.816
N8	0.037	1.515	-0.338
H9	0.635	2.203	0.087
H10	-0.867	1.942	-0.393
C11	-0.956	-0.759	-0.045
H12	-0.893	-1.620	0.613
H13	-0.604	-1.056	-1.023
C14	1.421	-0.219	0.648
H15	2.039	0.553	1.108
H16	1.407	-1.075	1.314
C17	-0.009	0.318	0.513
H18	-0.352	0.578	1.515

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0049	1.0047	4.4421	5.0356	5.0416	4.6852	2.9164	3.2319	3.8488	2.9849	3.2706	2.6299	1.4657	2.1248	2.0788	2.4849	3.3969
H2	1.0049		1.6150	4.6055	5.2651	5.2623	4.6137	2.5742	2.8230	3.5013	3.3239	3.8741	2.8772	2.0320	2.4099	2.9122	2.6917	3.6707
H3	1.0047	1.6150		5.3969	5.9546	5.9558	5.6841	3.8044	3.9522	4.7723	3.9015	4.0220	3.5514	2.0367	2.3935	2.3739	3.3545	4.1454
C4	4.4421	4.6055	5.3969		1.0845	1.0867	1.0821	3.0981	3.9938	2.7821	1.5398	2.1381	2.1581	3.9363	4.7285	4.1707	2.5958	2.8115
H5	5.0356	5.2651	5.9546	1.0845		1.7559	1.7439	4.0832	5.0191	3.7925	2.1712	2.4603	2.4952	4.7019	5.5970	4.8029	3.5223	3.7838
H6	5.0416	5.2623	5.9558	1.0867	1.7559		1.7625	3.4621	4.1912	3.0505	2.1772	2.4889	3.0617	4.2424	4.8978	4.3677	2.8487	2.6292
H7	4.6852	4.6137	5.6841	1.0821	1.7439	1.7625		2.8478	3.7513	2.2841	2.1835	3.0514	2.5118	4.3141	5.0000	4.7785	2.8950	3.2233
N8	2.9164	2.5742	3.8044	3.0981	4.0832	3.4621	2.8478		1.0062	1.0012	2.4985	3.4060	2.7369	2.4284	2.6507	3.3640	1.4695	2.1126
H9	3.2319	2.8230	3.9522	3.9938	5.0191	4.1912	3.7513	1.0062		1.5987	3.3652	4.1512	3.6593	2.6079	2.3952	3.5846	2.0373	2.3779
H10	3.8488	3.5013	4.7723	2.7821	3.7925	3.0505	2.2841	1.0012	1.5987		2.7250	3.7020	3.0752	3.3154	3.5538	4.1461	2.0482	2.4015
C11	2.9849	3.3239	3.9015	1.5398	2.1712	2.1772	2.1835	2.4985	3.3652	2.7250		1.0861	1.0805	2.5339	3.4671	2.7441	1.5389	2.1423
H12	3.2706	3.8741	4.0220	2.1381	2.4603	2.4889	3.0514	3.4060	4.1512	3.7020	1.0861		1.7547	2.7052	3.6830	2.4653	2.1327	2.4373
H13	2.6299	2.8772	3.5514	2.1581	2.4952	3.0617	2.5118	2.7369	3.6593	3.0752	1.0805	1.7547		2.7551	3.7566	3.0826	2.1448	3.0293
C14	1.4657	2.0320	2.0367	3.9363	4.7019	4.2424	4.3141	2.4284	2.6079	3.3154	2.5339	2.7052	2.7551		1.0908	1.0845	1.5335	2.1284
H15	2.1248	2.4099	2.3935	4.7285	5.5970	4.8978	5.0000	2.6507	2.3952	3.5538	3.4671	3.6830	3.7566	1.0908		1.7587	2.1457	2.4254
H16	2.0788	2.9122	2.3739	4.1707	4.8029	4.3677	4.7785	3.3640	3.5846	4.1461	2.7441	2.4653	3.0826	1.0845	1.7587		2.1419	2.4222
C17	2.4849	2.6917	3.3545	2.5958	3.5223	2.8487	2.8950	1.4695	2.0373	2.0482	1.5389	2.1327	2.1448	1.5335	2.1457	2.1419		1.0909
H18	3.3969	3.6707	4.1454	2.8115	3.7838	2.6292	3.2233	2.1126	2.3779	2.4015	2.1423	2.4373	3.0293	2.1284	2.4254	2.4222	1.0909

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	111.584	N1	C14	H16	108.273
N1	C14	C17	111.875	H2	N1	H3	106.962
H2	N1	C14	109.244	H3	N1	C14	109.647
C4	C11	H12	107.773	C4	C11	H13	109.647
C4	C11	C17	114.952	H5	C4	H6	107.940
H5	C4	H7	107.207	H5	C4	C11	110.453
H6	C4	H7	108.719	H6	C4	C11	110.797
H7	C4	C11	111.584	N8	C17	C11	112.289
N8	C17	C14	107.912	N8	C17	H18	110.330
H9	N8	H10	105.574	H9	N8	C17	109.334
H10	N8	C17	110.558	C11	C17	C14	111.124
C11	C17	H18	107.891	H12	C11	H13	108.167
H12	C11	C17	107.423	H13	C11	C17	108.666
C14	C17	H18	107.183	H15	C14	H16	107.893
H15	C14	C17	108.517	H16	C14	C17	108.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.451
2	H	0.208
3	H	0.179
4	C	-0.289
5	H	0.096
6	H	0.070
7	H	0.071
8	N	-0.499
9	H	0.186
10	H	0.190
11	C	-0.127
12	H	0.061
13	H	0.095
14	C	-0.092
15	H	0.058
16	H	0.070
17	C	0.105
18	H	0.070

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

	x	y	z	Total
	0.111	1.282	1.380	1.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.119	0.290	1.108
y	0.290	-39.142	-0.389
z	1.108	-0.389	-41.216

Traceless
	x	y	z
x	4.060	0.290	1.108
y	0.290	-0.475	-0.389
z	1.108	-0.389	-3.585

Polar
3z²-r²	-7.170
x²-y²	3.023
xy	0.290
xz	1.108
yz	-0.389

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

	x	y	z
x	9.806	0.021	0.081
y	0.021	8.610	-0.035
z	0.081	-0.035	8.313

<r²> (average value of r²) Å²

<r²>	206.931
(<r²>)^1/2	14.385

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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