CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-269.165595
Energy at 298.15K	-269.180395
HF Energy	-269.165595
Nuclear repulsion energy	263.553248

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3473	4.91
2	A	3632	3469	1.54
3	A	3547	3387	0.27
4	A	3544	3385	4.10
5	A	3137	2996	38.21
6	A	3128	2987	35.53
7	A	3107	2968	15.64
8	A	3078	2940	49.33
9	A	3071	2933	8.44
10	A	3046	2909	30.81
11	A	2967	2833	117.49
12	A	2948	2815	61.64
13	A	1665	1590	50.39
14	A	1648	1574	54.57
15	A	1519	1451	6.41
16	A	1514	1446	9.97
17	A	1504	1436	6.46
18	A	1486	1419	2.27
19	A	1445	1380	1.07
20	A	1439	1374	8.56
21	A	1418	1354	5.69
22	A	1404	1341	12.82
23	A	1359	1298	0.86
24	A	1320	1261	1.03
25	A	1295	1237	2.05
26	A	1271	1214	2.05
27	A	1207	1152	4.48
28	A	1169	1116	6.29
29	A	1119	1068	3.92
30	A	1084	1035	5.08
31	A	1071	1023	2.09
32	A	1022	976	1.94
33	A	991	946	19.38
34	A	930	888	12.49
35	A	904	863	59.80
36	A	850	811	143.18
37	A	818	781	49.60
38	A	770	735	1.92
39	A	631	603	20.33
40	A	454	433	5.74
41	A	389	371	3.12
42	A	342	327	32.54
43	A	274	262	46.94
44	A	264	252	16.37
45	A	231	221	7.66
46	A	217	207	3.71
47	A	141	134	6.99
48	A	78	74	0.52

Unscaled Zero Point Vibrational Energy (zpe) 37039.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 35372.5 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 wB97X-D/TZVP

A	B	C
0.18852	0.07358	0.06357

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.986	-0.616	-0.638
H2	1.871	0.157	-1.284
H3	2.977	-0.807	-0.560
C4	-2.415	-0.340	-0.106
H5	-3.049	-1.164	-0.436
H6	-2.756	-0.037	0.888
H7	-2.597	0.490	-0.794
N8	0.015	1.501	-0.322
H9	0.496	2.249	0.163
H10	-0.923	1.835	-0.501
C11	-0.948	-0.759	-0.086
H12	-0.846	-1.673	0.507
H13	-0.607	-1.004	-1.093
C14	1.429	-0.225	0.653
H15	2.018	0.560	1.156
H16	1.429	-1.092	1.319
C17	-0.008	0.289	0.511
H18	-0.370	0.510	1.527

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0145	1.0115	4.4420	5.0690	5.0154	4.7171	2.9095	3.3277	3.8064	2.9890	3.2328	2.6618	1.4597	2.1450	2.0900	2.4733	3.3924
H2	1.0145		1.6360	4.4729	5.1646	5.1153	4.5070	2.4846	2.8916	3.3516	3.1972	3.7338	2.7441	2.0234	2.4772	2.9214	2.6023	3.6126
H3	1.0115	1.6360		5.4308	6.0374	5.9626	5.7269	3.7618	4.0021	4.7104	3.9532	4.0623	3.6288	2.0510	2.3940	2.4511	3.3552	4.1581
C4	4.4420	4.4729	5.4308		1.0912	1.0937	1.0928	3.0565	3.9057	2.6667	1.5261	2.1475	2.1639	3.9195	4.6959	4.1681	2.5627	2.7519
H5	5.0690	5.1646	6.0374	1.0912		1.7640	1.7515	4.0627	4.9582	3.6767	2.1682	2.4492	2.5332	4.7029	5.5838	4.8103	3.5004	3.7199
H6	5.0154	5.1153	5.9626	1.0937	1.7640		1.7691	3.3924	4.0409	2.9649	2.1774	2.5433	3.0782	4.1954	4.8183	4.3375	2.7923	2.5301
H7	4.7171	4.5070	5.7269	1.0928	1.7515	1.7691		2.8404	3.6852	2.1670	2.1861	3.0707	2.5057	4.3366	5.0098	4.8137	2.9054	3.2167
N8	2.9095	2.4846	3.7618	3.0565	4.0627	3.3924	2.8404		1.0138	1.0119	2.4681	3.3910	2.6938	2.4341	2.6607	3.3785	1.4710	2.1335
H9	3.3277	2.8916	4.0021	3.9057	4.9582	4.0409	3.6852	1.0138		1.6212	3.3468	4.1596	3.6583	2.6888	2.4808	3.6565	2.0544	2.3743
H10	3.8064	3.3516	4.7104	2.6667	3.6767	2.9649	2.1670	1.0119	1.6212		2.6270	3.6498	2.9170	3.3320	3.6081	4.1725	2.0617	2.4852
C11	2.9890	3.1972	3.9532	1.5261	2.1682	2.1774	2.1861	2.4681	3.3468	2.6270		1.0936	1.0901	2.5456	3.4753	2.7814	1.5289	2.1329
H12	3.2328	3.7338	4.0623	2.1475	2.4492	2.5433	3.0707	3.3910	4.1596	3.6498	1.0936		1.7497	2.7006	3.6888	2.4849	2.1326	2.4558
H13	2.6618	2.7441	3.6288	2.1639	2.5332	3.0782	2.5057	2.6938	3.6583	2.9170	1.0901	1.7497		2.7928	3.7938	3.1578	2.1451	3.0354
C14	1.4597	2.0234	2.0510	3.9195	4.7029	4.1954	4.3366	2.4341	2.6888	3.3320	2.5456	2.7006	2.7928		1.1024	1.0937	1.5325	2.1304
H15	2.1450	2.4772	2.3940	4.6959	5.5838	4.8183	5.0098	2.6607	2.4808	3.6081	3.4753	3.6888	3.7938	1.1024		1.7610	2.1436	2.4168
H16	2.0900	2.9214	2.4511	4.1681	4.8103	4.3375	4.8137	3.3785	3.6565	4.1725	2.7814	2.4849	3.1578	1.0937	1.7610		2.1507	2.4175
C17	2.4733	2.6023	3.3552	2.5627	3.5004	2.7923	2.9054	1.4710	2.0544	2.0617	1.5289	2.1326	2.1451	1.5325	2.1436	2.1507		1.1014
H18	3.3924	3.6126	4.1581	2.7519	3.7199	2.5301	3.2167	2.1335	2.3743	2.4852	2.1329	2.4558	3.0354	2.1304	2.4168	2.4175	1.1014

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	112.955	N1	C14	H16	109.032
N1	C14	C17	111.478	H2	N1	H3	107.709
H2	N1	C14	108.386	H3	N1	C14	110.888
C4	C11	H12	109.000	C4	C11	H13	110.498
C4	C11	C17	114.039	H5	C4	H6	107.682
H5	C4	H7	106.645	H5	C4	C11	110.777
H6	C4	H7	108.022	H6	C4	C11	111.368
H7	C4	C11	112.119	N8	C17	C11	110.702
N8	C17	C14	108.257	N8	C17	H18	111.263
H9	N8	H10	106.316	H9	N8	C17	110.177
H10	N8	C17	110.914	C11	C17	C14	112.506
C11	C17	H18	107.256	H12	C11	H13	106.502
H12	C11	C17	107.664	H13	C11	C17	108.831
C14	C17	H18	106.819	H15	C14	H16	106.619
H15	C14	C17	107.765	H16	C14	C17	108.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.433
2	H	0.220
3	H	0.195
4	C	-0.390
5	H	0.134
6	H	0.112
7	H	0.112
8	N	-0.479
9	H	0.204
10	H	0.207
11	C	-0.215
12	H	0.108
13	H	0.140
14	C	-0.194
15	H	0.104
16	H	0.116
17	C	-0.067
18	H	0.129

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

	x	y	z	Total
	0.033	1.330	1.297	1.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.956	0.440	1.020
y	0.440	-38.977	-0.445
z	1.020	-0.445	-41.106

Traceless
	x	y	z
x	4.086	0.440	1.020
y	0.440	-0.446	-0.445
z	1.020	-0.445	-3.640

Polar
3z²-r²	-7.280
x²-y²	3.021
xy	0.440
xz	1.020
yz	-0.445

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

	x	y	z
x	10.580	0.039	0.078
y	0.039	9.204	0.006
z	0.078	0.006	8.950

<r²> (average value of r²) Å²

<r²>	205.287
(<r²>)^1/2	14.328

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

using model chemistry: wB97X-D/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: wB97X-D/TZVP

States and conformations

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