CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-267.269491
Energy at 298.15K	-267.284416
Nuclear repulsion energy	262.209236

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3918	3526	10.90
2	A	3909	3517	3.89
3	A	3791	3412	3.86
4	A	3786	3407	0.37
5	A	3302	2971	75.05
6	A	3269	2942	87.77
7	A	3258	2932	45.97
8	A	3246	2921	72.61
9	A	3222	2899	13.80
10	A	3187	2868	63.08
11	A	3138	2824	170.40
12	A	3112	2801	84.38
13	A	1834	1651	67.57
14	A	1813	1631	60.96
15	A	1669	1502	4.77
16	A	1654	1488	10.16
17	A	1648	1483	8.43
18	A	1639	1475	2.39
19	A	1575	1417	13.41
20	A	1568	1411	2.83
21	A	1557	1401	3.44
22	A	1528	1375	18.03
23	A	1482	1334	0.21
24	A	1425	1282	1.91
25	A	1399	1259	5.64
26	A	1358	1222	6.93
27	A	1299	1169	2.65
28	A	1255	1130	11.15
29	A	1194	1075	8.76
30	A	1155	1039	12.13
31	A	1142	1027	9.78
32	A	1096	987	3.55
33	A	1057	952	18.95
34	A	977	879	2.75
35	A	920	828	27.66
36	A	839	755	0.43
37	A	774	696	158.44
38	A	719	647	312.80
39	A	647	582	81.33
40	A	468	421	4.53
41	A	404	363	2.75
42	A	356	320	33.34
43	A	306	276	46.79
44	A	255	230	0.38
45	A	227	204	1.42
46	A	216	194	23.24
47	A	146	131	5.01
48	A	82	74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 39408.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 35463.5 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 HF/LANL2DZ

A	B	C
0.18603	0.07224	0.06229

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.998	-0.594	-0.623
H2	1.898	0.113	-1.320
H3	2.902	-1.015	-0.600
C4	-2.436	-0.349	-0.082
H5	-3.052	-1.149	-0.479
H6	-2.759	-0.156	0.937
H7	-2.648	0.538	-0.671
N8	0.033	1.524	-0.289
H9	0.518	2.291	0.128
H10	-0.824	1.803	-0.716
C11	-0.948	-0.741	-0.131
H12	-0.819	-1.684	0.391
H13	-0.636	-0.909	-1.153
C14	1.423	-0.240	0.671
H15	2.010	0.516	1.200
H16	1.404	-1.123	1.301
C17	-0.011	0.292	0.515
H18	-0.383	0.494	1.523

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		0.9982	0.9974	4.4738	5.0830	5.0253	4.7824	2.9082	3.3288	3.7041	2.9909	3.1860	2.7054	1.4591	2.1343	2.0812	2.4729	3.3844
H2	0.9982		1.6732	4.5306	5.1771	5.1816	4.6113	2.5551	2.9570	3.2601	3.2004	3.6791	2.7371	2.0766	2.5545	2.9390	2.6536	3.6638
H3	0.9974	1.6732		5.4046	5.9575	5.9286	5.7639	3.8435	4.1407	4.6732	3.8887	3.9086	3.5829	2.0983	2.5258	2.4226	3.3817	4.1919
C4	4.4738	4.5306	5.4046		1.0850	1.0862	1.0857	3.1054	3.9673	2.7622	1.5394	2.1498	2.1679	3.9335	4.7074	4.1541	2.5785	2.7387
H5	5.0830	5.1771	5.9575	1.0850		1.7538	1.7454	4.0860	4.9948	3.7059	2.1711	2.4560	2.5200	4.7093	5.5874	4.7985	3.5092	3.7189
H6	5.0253	5.1816	5.9286	1.0862	1.7538		1.7553	3.4813	4.1692	3.2116	2.1821	2.5289	3.0725	4.1914	4.8233	4.2890	2.8161	2.5321
H7	4.7824	4.6113	5.7639	1.0857	1.7454	1.7553		2.8816	3.7059	2.2199	2.1950	3.0679	2.5246	4.3567	5.0200	4.8026	2.9024	3.1536
N8	2.9082	2.5551	3.8435	3.1054	4.0860	3.4813	2.8816		0.9993	0.9974	2.4734	3.3875	2.6662	2.4422	2.6726	3.3778	1.4720	2.1248
H9	3.3288	2.9570	4.1407	3.9673	4.9948	4.1692	3.7059	0.9993		1.6587	3.3785	4.2021	3.6348	2.7427	2.5552	3.7171	2.1045	2.4468
H10	3.7041	3.2601	4.6732	2.7622	3.7059	3.2116	2.2199	0.9974	1.6587		2.6137	3.6583	2.7530	3.3388	3.6552	4.1941	2.1124	2.6304
C11	2.9909	3.2004	3.8887	1.5394	2.1711	2.1821	2.1950	2.4734	3.3785	2.6137		1.0852	1.0814	2.5531	3.4793	2.7800	1.5375	2.1401
H12	3.1860	3.6791	3.9086	2.1498	2.4560	2.5289	3.0679	3.3875	4.2021	3.6583	1.0852		1.7373	2.6813	3.6738	2.4663	2.1379	2.4925
H13	2.7054	2.7371	3.5829	2.1679	2.5200	3.0725	2.5246	2.6662	3.6348	2.7530	1.0814	1.7373		2.8308	3.8169	3.1979	2.1481	3.0313
C14	1.4591	2.0766	2.0983	3.9335	4.7093	4.1914	4.3567	2.4422	2.7427	3.3388	2.5531	2.6813	2.8308		1.0937	1.0845	1.5372	2.1273
H15	2.1343	2.5545	2.5258	4.7074	5.5874	4.8233	5.0200	2.6726	2.5552	3.6552	3.4793	3.6738	3.8169	1.0937		1.7501	2.1455	2.4145
H16	2.0812	2.9390	2.4226	4.1541	4.7985	4.2890	4.8026	3.3778	3.7171	4.1941	2.7800	2.4663	3.1979	1.0845	1.7501		2.1490	2.4197
C17	2.4729	2.6536	3.3817	2.5785	3.5092	2.8161	2.9024	1.4720	2.1045	2.1124	1.5375	2.1379	2.1481	1.5372	2.1455	2.1490		1.0925
H18	3.3844	3.6638	4.1919	2.7387	3.7189	2.5321	3.1536	2.1248	2.4468	2.6304	2.1401	2.4925	3.0313	2.1273	2.4145	2.4197	1.0925

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	112.666	N1	C14	H16	108.919
N1	C14	C17	111.218	H2	N1	H3	113.947
H2	N1	C14	114.046	H3	N1	C14	116.066
C4	C11	H12	108.753	C4	C11	H13	110.403
C4	C11	C17	113.864	H5	C4	H6	107.749
H5	C4	H7	107.043	H5	C4	C11	110.443
H6	C4	H7	107.834	H6	C4	C11	111.244
H7	C4	C11	112.319	N8	C17	C11	110.518
N8	C17	C14	108.482	N8	C17	H18	111.031
H9	N8	H10	112.346	H9	N8	C17	115.430
H10	N8	C17	116.289	C11	C17	C14	112.275
C11	C17	H18	107.724	H12	C11	H13	106.613
H12	C11	C17	107.956	H13	C11	C17	108.972
C14	C17	H18	106.768	H15	C14	H16	106.918
H15	C14	C17	108.089	H16	C14	C17	108.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.767
2	H	0.331
3	H	0.302
4	C	-0.572
5	H	0.184
6	H	0.163
7	H	0.156
8	N	-0.819
9	H	0.302
10	H	0.317
11	C	-0.278
12	H	0.150
13	H	0.197
14	C	-0.199
15	H	0.137
16	H	0.160
17	C	0.099
18	H	0.138

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

	x	y	z	Total
	-0.005	1.199	1.174	1.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.583	-0.228	1.200
y	-0.228	-38.644	-0.766
z	1.200	-0.766	-40.471

Traceless
	x	y	z
x	2.974	-0.228	1.200
y	-0.228	-0.117	-0.766
z	1.200	-0.766	-2.857

Polar
3z²-r²	-5.714
x²-y²	2.061
xy	-0.228
xz	1.200
yz	-0.766

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

	x	y	z
x	8.479	-0.084	0.196
y	-0.084	7.534	-0.154
z	0.196	-0.154	7.293

<r²> (average value of r²) Å²

<r²>	208.410
(<r²>)^1/2	14.436

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

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