CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-265.604088
Energy at 298.15K	-265.618328
Nuclear repulsion energy	256.127531

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3242	16.40
2	A	3412	3157	14.58
3	A	3370	3118	3.76
4	A	3365	3113	6.40
5	A	3341	3091	0.09
6	A	3320	3072	24.68
7	A	3278	3032	11.72
8	A	3242	3000	2.48
9	A	3205	2965	3.86
10	A	3183	2945	25.16
11	A	3175	2937	69.90
12	A	3154	2918	14.71
13	A	1798	1663	13.22
14	A	1773	1640	14.03
15	A	1652	1529	3.89
16	A	1649	1525	2.84
17	A	1631	1509	0.66
18	A	1614	1493	0.79
19	A	1532	1417	0.07
20	A	1498	1386	17.90
21	A	1486	1375	7.56
22	A	1425	1318	13.36
23	A	1395	1290	5.81
24	A	1365	1263	12.50
25	A	1355	1254	11.04
26	A	1310	1212	1.26
27	A	1259	1165	1.38
28	A	1222	1130	20.56
29	A	1151	1065	9.50
30	A	1137	1052	1.98
31	A	1102	1019	5.35
32	A	1067	987	3.06
33	A	1004	929	21.85
34	A	992	918	20.69
35	A	951	880	5.52
36	A	907	839	35.32
37	A	849	785	4.90
38	A	788	729	0.31
39	A	625	578	4.33
40	A	446	413	33.80
41	A	393	364	42.98
42	A	368	340	0.93
43	A	301	278	18.10
44	A	256	237	17.18
45	A	239	221	10.37
46	A	205	190	5.48
47	A	114	105	13.80
48	A	73	68	2.06

Unscaled Zero Point Vibrational Energy (zpe) 38238.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35378.3 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 BLYP/STO-3G

A	B	C
0.18223	0.06888	0.06096

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.990	-0.504	-0.781
H2	1.603	0.460	-1.109
H3	3.036	-0.281	-0.648
C4	-2.503	-0.206	-0.148
H5	-3.174	-0.939	-0.641
H6	-2.863	-0.049	0.889
H7	-2.591	0.754	-0.697
N8	0.213	1.506	-0.206
H9	0.563	2.210	0.527
H10	-0.775	1.876	-0.402
C11	-1.028	-0.743	-0.153
H12	-1.006	-1.738	0.343
H13	-0.674	-0.884	-1.198
C14	1.435	-0.477	0.665
H15	2.070	0.111	1.376
H16	1.358	-1.516	1.064
C17	-0.002	0.193	0.598
H18	-0.375	0.387	1.638

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0893	1.0783	4.5474	5.1841	5.1526	4.7510	2.7440	3.3338	3.6682	3.0915	3.4291	2.7231	1.5495	2.2448	2.1974	2.5211	3.4988
H2	1.0893		1.6780	4.2690	4.9992	4.9187	4.2238	1.9599	2.6114	2.8565	3.0459	3.7066	2.6454	2.0129	2.5521	2.9470	2.3578	3.3855
H3	1.0783	1.6780		5.5626	6.2451	6.1007	5.7215	3.3702	3.7013	4.3862	4.1200	4.4094	3.7993	2.0803	2.2767	2.6971	3.3177	4.1606
C4	4.5474	4.2690	5.5626		1.1086	1.1091	1.1090	3.2110	3.9618	2.7180	1.5702	2.1975	2.2150	4.0301	4.8312	4.2537	2.6409	2.8408
H5	5.1841	4.9992	6.2451	1.1086		1.7965	1.7909	4.1994	5.0243	3.7063	2.2097	2.5112	2.5617	4.8123	5.7158	4.8762	3.5888	3.8447
H6	5.1526	4.9187	6.1007	1.1091	1.7965		1.7987	3.6164	4.1200	3.1201	2.2218	2.5687	3.1372	4.3247	4.9598	4.4719	2.8863	2.6344
H7	4.7510	4.2238	5.7215	1.1090	1.7909	1.7987		2.9440	3.6832	2.1551	2.2311	3.1303	2.5702	4.4241	5.1414	4.8831	2.9488	3.2394
N8	2.7440	1.9599	3.3702	3.2110	4.1994	3.6164	2.9440		1.0749	1.0731	2.5685	3.5077	2.7354	2.4862	2.8099	3.4718	1.5542	2.2349
H9	3.3338	2.6114	3.7013	3.9618	5.0243	4.1200	3.6832	1.0749		1.6627	3.4223	4.2518	3.7522	2.8279	2.7196	3.8473	2.0958	2.3316
H10	3.6682	2.8565	4.3862	2.7180	3.7063	3.1201	2.1551	1.0731	1.6627		2.6430	3.6969	2.8747	3.3996	3.7908	4.2667	2.1052	2.5566
C11	3.0915	3.0459	4.1200	1.5702	2.2097	2.2218	2.2311	2.5685	3.4223	2.6430		1.1118	1.1114	2.6084	3.5588	2.7877	1.5790	2.2161
H12	3.4291	3.7066	4.4094	2.1975	2.5112	2.5687	3.1303	3.5077	4.2518	3.6969	1.1118		1.7917	2.7657	3.7346	2.4813	2.1910	2.5671
H13	2.7231	2.6454	3.7993	2.2150	2.5617	3.1372	2.5702	2.7354	3.7522	2.8747	1.1114	1.7917		2.8430	3.8917	3.1054	2.1994	3.1217
C14	1.5495	2.0129	2.0803	4.0301	4.8123	4.3247	4.4241	2.4862	2.8279	3.3996	2.6084	2.7657	2.8430		1.1203	1.1158	1.5862	2.2292
H15	2.2448	2.5521	2.2767	4.8312	5.7158	4.9598	5.1414	2.8099	2.7196	3.7908	3.5588	3.7346	3.8917	1.1203		1.8034	2.2145	2.4750
H16	2.1974	2.9470	2.6971	4.2537	4.8762	4.4719	4.8831	3.4718	3.8473	4.2667	2.7877	2.4813	3.1054	1.1158	1.8034		2.2329	2.6374
C17	2.5211	2.3578	3.3177	2.6409	3.5888	2.8863	2.9488	1.5542	2.0958	2.1052	1.5790	2.1910	2.1994	1.5862	2.2145	2.2329		1.1216
H18	3.4988	3.3855	4.1606	2.8408	3.8447	2.6344	3.2394	2.2349	2.3316	2.5566	2.2161	2.5671	3.1217	2.2292	2.4750	2.6374	1.1216

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	113.474	N1	C14	H16	109.998
N1	C14	C17	107.020	H2	N1	H3	101.451
H2	N1	C14	97.900	H3	N1	C14	103.216
C4	C11	H12	108.839	C4	C11	H13	110.211
C4	C11	C17	113.983	H5	C4	H6	108.202
H5	C4	H7	107.720	H5	C4	C11	109.954
H6	C4	H7	108.369	H6	C4	C11	110.868
H7	C4	C11	111.609	N8	C17	C11	110.119
N8	C17	C14	104.679	N8	C17	H18	112.271
H9	N8	H10	101.436	H9	N8	C17	104.228
H10	N8	C17	105.023	C11	C17	C14	110.988
C11	C17	H18	109.113	H12	C11	H13	107.400
H12	C11	C17	107.762	H13	C11	C17	108.420
C14	C17	H18	109.627	H15	C14	H16	107.513
H15	C14	C17	108.587	H16	C14	C17	110.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.361
2	H	0.159
3	H	0.126
4	C	-0.215
5	H	0.075
6	H	0.068
7	H	0.065
8	N	-0.352
9	H	0.146
10	H	0.151
11	C	-0.130
12	H	0.073
13	H	0.087
14	C	-0.075
15	H	0.051
16	H	0.067
17	C	0.008
18	H	0.056

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

	x	y	z	Total
	-1.054	1.843	2.007	2.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.445	1.658	2.436
y	1.658	-35.920	-0.102
z	2.436	-0.102	-38.254

Traceless
	x	y	z
x	1.642	1.658	2.436
y	1.658	0.930	-0.102
z	2.436	-0.102	-2.572

Polar
3z²-r²	-5.143
x²-y²	0.475
xy	1.658
xz	2.436
yz	-0.102

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

	x	y	z
x	5.731	-0.122	0.125
y	-0.122	4.806	-0.192
z	0.125	-0.192	4.290

<r²> (average value of r²) Å²

<r²>	212.456
(<r²>)^1/2	14.576

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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