CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-267.531752
Energy at 298.15K	-267.546817
HF Energy	-267.531752
Nuclear repulsion energy	263.799171

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3382	9.49
2	A	3566	3378	0.92
3	A	3464	3281	1.05
4	A	3455	3273	12.45
5	A	3161	2995	31.80
6	A	3141	2975	27.77
7	A	3129	2963	17.39
8	A	3124	2959	13.75
9	A	3089	2926	3.62
10	A	3073	2911	17.91
11	A	2984	2826	66.62
12	A	2933	2778	82.22
13	A	1707	1617	38.58
14	A	1673	1585	57.82
15	A	1583	1500	2.67
16	A	1578	1495	11.13
17	A	1571	1488	6.02
18	A	1545	1463	6.30
19	A	1468	1390	8.90
20	A	1447	1371	7.55
21	A	1432	1356	6.10
22	A	1412	1338	7.40
23	A	1374	1301	1.76
24	A	1339	1269	2.80
25	A	1289	1221	4.02
26	A	1279	1212	4.38
27	A	1215	1151	8.10
28	A	1167	1106	9.02
29	A	1117	1058	1.05
30	A	1092	1035	9.51
31	A	1070	1013	5.16
32	A	1036	981	3.32
33	A	992	939	5.41
34	A	925	876	0.94
35	A	884	837	19.50
36	A	817	774	134.60
37	A	794	752	15.59
38	A	740	701	179.02
39	A	616	584	31.88
40	A	451	428	7.58
41	A	402	380	33.58
42	A	392	371	64.48
43	A	334	317	17.50
44	A	295	280	8.12
45	A	244	231	5.70
46	A	240	228	18.91
47	A	187	177	9.16
48	A	98	93	2.69

Unscaled Zero Point Vibrational Energy (zpe) 37246.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35279.6 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 M06-2X/3-21G*

A	B	C
0.18552	0.07505	0.06576

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.864	-0.568	-0.719
H2	1.608	0.238	-1.301
H3	2.847	-0.825	-0.809
C4	-2.385	-0.289	-0.153
H5	-3.035	-1.111	-0.470
H6	-2.754	0.085	0.809
H7	-2.485	0.508	-0.898
N8	0.060	1.475	-0.280
H9	0.546	2.257	0.171
H10	-0.865	1.774	-0.596
C11	-0.926	-0.773	-0.031
H12	-0.894	-1.665	0.605
H13	-0.507	-1.044	-1.002
C14	1.449	-0.273	0.661
H15	2.076	0.477	1.181
H16	1.456	-1.188	1.263
C17	0.009	0.275	0.593
H18	-0.339	0.497	1.617

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0262	1.0206	4.2954	4.9346	4.9075	4.4835	2.7607	3.2409	3.5983	2.8812	3.2504	2.4345	1.4713	2.1782	2.1166	2.4234	3.3829
H2	1.0262		1.7051	4.1884	4.9058	4.8482	4.1222	2.2298	2.7144	2.9960	3.0101	3.6770	2.4914	2.0340	2.5366	2.9378	2.4795	3.5178
H3	1.0206	1.7051		5.3004	5.8984	5.9008	5.4972	3.6529	3.9690	4.5372	3.8535	4.0871	3.3667	2.1031	2.5000	2.5223	3.3516	4.2176
C4	4.2954	4.1884	5.3004		1.0942	1.0963	1.0953	3.0175	3.8958	2.6006	1.5414	2.1662	2.1949	3.9196	4.7187	4.1910	2.5706	2.8178
H5	4.9346	4.9058	5.8984	1.0942		1.7733	1.7617	4.0370	4.9569	3.6118	2.1798	2.4589	2.5839	4.6995	5.6002	4.8138	3.5094	3.7696
H6	4.9075	4.8482	5.9008	1.0963	1.7733		1.7793	3.3219	4.0019	2.8974	2.1862	2.5618	3.0989	4.2206	4.8599	4.4210	2.7779	2.5798
H7	4.4835	4.1222	5.4972	1.0953	1.7617	1.7793		2.7919	3.6594	2.0786	2.1956	3.0845	2.5162	4.3034	5.0126	4.8037	2.9156	3.3067
N8	2.7607	2.2298	3.6529	3.0175	4.0370	3.3219	2.7919		1.0247	1.0220	2.4672	3.3995	2.6810	2.4231	2.6824	3.3795	1.4850	2.1710
H9	3.2409	2.7144	3.9690	3.8958	4.9569	4.0019	3.6594	1.0247		1.6769	3.3742	4.2006	3.6573	2.7300	2.5550	3.7262	2.0960	2.4435
H10	3.5983	2.9960	4.5372	2.6006	3.6118	2.8974	2.0786	1.0220	1.6769		2.6095	3.6434	2.8696	3.3356	3.6728	4.1971	2.1038	2.6085
C11	2.8812	3.0101	3.8535	1.5414	2.1798	2.1862	2.1956	2.4672	3.3742	2.6095		1.0967	1.0924	2.5243	3.4703	2.7425	1.5371	2.1619
H12	3.2504	3.6770	4.0871	2.1662	2.4589	2.5618	3.0845	3.3995	4.2006	3.6434	1.0967		1.7666	2.7263	3.7068	2.4863	2.1404	2.4514
H13	2.4345	2.4914	3.3667	2.1949	2.5839	3.0989	2.5162	2.6810	3.6573	2.8696	1.0924	1.7666		2.6809	3.7078	3.0006	2.1334	3.0437
C14	1.4713	2.0340	2.1031	3.9196	4.6995	4.2206	4.3034	2.4231	2.7300	3.3356	2.5243	2.7263	2.6809		1.1065	1.0953	1.5421	2.1686
H15	2.1782	2.5366	2.5000	4.7187	5.6002	4.8599	5.0126	2.6824	2.5550	3.6728	3.4703	3.7068	3.7078	1.1065		1.7783	2.1581	2.4540
H16	2.1166	2.9378	2.5223	4.1910	4.8138	4.4210	4.8037	3.3795	3.7262	4.1971	2.7425	2.4863	3.0006	1.0953	1.7783		2.1636	2.4871
C17	2.4234	2.4795	3.3516	2.5706	3.5094	2.7779	2.9156	1.4850	2.0960	2.1038	1.5371	2.1404	2.1334	1.5421	2.1581	2.1636		1.1039
H18	3.3829	3.5178	4.2176	2.8178	3.7696	2.5798	3.3067	2.1710	2.4435	2.6085	2.1619	2.4514	3.0437	2.1686	2.4540	2.4871	1.1039

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	114.607	N1	C14	H16	110.254
N1	C14	C17	107.046	H2	N1	H3	112.828
H2	N1	C14	107.728	H3	N1	C14	113.901
C4	C11	H12	109.231	C4	C11	H13	111.755
C4	C11	C17	113.231	H5	C4	H6	108.092
H5	C4	H7	107.148	H5	C4	C11	110.439
H6	C4	H7	108.555	H6	C4	C11	110.822
H7	C4	C11	111.640	N8	C17	C11	109.437
N8	C17	C14	106.334	N8	C17	H18	113.163
H9	N8	H10	110.024	H9	N8	C17	111.960
H10	N8	C17	112.796	C11	C17	C14	110.126
C11	C17	H18	108.784	H12	C11	H13	107.605
H12	C11	C17	107.537	H13	C11	C17	107.246
C14	C17	H18	108.965	H15	C14	H16	107.737
H15	C14	C17	108.005	H16	C14	C17	109.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.703
2	H	0.297
3	H	0.267
4	C	-0.589
5	H	0.203
6	H	0.188
7	H	0.184
8	N	-0.691
9	H	0.273
10	H	0.284
11	C	-0.370
12	H	0.192
13	H	0.237
14	C	-0.189
15	H	0.153
16	H	0.195
17	C	-0.102
18	H	0.171

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

	x	y	z	Total
	-0.055	1.644	1.125	1.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.790	0.158	0.686
y	0.158	-37.895	-0.600
z	0.686	-0.600	-40.310

Traceless
	x	y	z
x	3.313	0.158	0.686
y	0.158	0.155	-0.600
z	0.686	-0.600	-3.468

Polar
3z²-r²	-6.935
x²-y²	2.106
xy	0.158
xz	0.686
yz	-0.600

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

	x	y	z
x	8.709	-0.079	0.170
y	-0.079	7.447	-0.147
z	0.170	-0.147	7.181

<r²> (average value of r²) Å²

<r²>	201.399
(<r²>)^1/2	14.192

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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