CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-267.716876
Energy at 298.15K	-267.731715
Nuclear repulsion energy	266.409399

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3459	5.25
2	A	3519	3453	3.00
3	A	3427	3363	1.75
4	A	3374	3311	25.81
5	A	3071	3014	17.91
6	A	3054	2997	32.85
7	A	3032	2976	1.85
8	A	2989	2933	22.97
9	A	2980	2924	29.69
10	A	2970	2915	19.33
11	A	2862	2808	97.37
12	A	2829	2776	92.81
13	A	1582	1552	48.30
14	A	1561	1532	67.90
15	A	1456	1429	4.66
16	A	1452	1425	13.42
17	A	1438	1411	6.64
18	A	1421	1395	3.69
19	A	1388	1362	2.18
20	A	1369	1343	8.02
21	A	1357	1331	7.04
22	A	1335	1310	10.65
23	A	1287	1263	2.08
24	A	1252	1229	1.62
25	A	1240	1217	4.86
26	A	1216	1193	1.47
27	A	1156	1134	5.46
28	A	1146	1124	5.20
29	A	1101	1081	6.13
30	A	1075	1055	1.42
31	A	1037	1018	7.54
32	A	995	977	5.46
33	A	959	941	9.69
34	A	925	908	12.22
35	A	874	858	39.77
36	A	838	822	132.34
37	A	800	785	77.15
38	A	749	735	4.97
39	A	620	608	18.60
40	A	453	445	13.01
41	A	380	373	15.35
42	A	371	364	60.72
43	A	304	299	24.77
44	A	302	296	13.72
45	A	247	243	12.46
46	A	215	211	1.90
47	A	156	153	7.55
48	A	97	95	1.21

Unscaled Zero Point Vibrational Energy (zpe) 35894.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 35222.7 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 LSDA/6-31G**

A	B	C
0.19236	0.07630	0.06694

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.869	-0.563	-0.708
H2	1.599	0.250	-1.281
H3	2.883	-0.684	-0.761
C4	-2.348	-0.288	-0.162
H5	-3.020	-1.099	-0.485
H6	-2.746	0.113	0.788
H7	-2.436	0.507	-0.926
N8	0.028	1.442	-0.285
H9	0.513	2.215	0.183
H10	-0.928	1.758	-0.475
C11	-0.926	-0.772	-0.010
H12	-0.895	-1.654	0.656
H13	-0.502	-1.099	-0.977
C14	1.438	-0.256	0.632
H15	2.056	0.510	1.165
H16	1.457	-1.165	1.266
C17	0.013	0.268	0.570
H18	-0.320	0.487	1.613

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0312	1.0222	4.2611	4.9236	4.8983	4.4417	2.7550	3.2175	3.6422	2.8878	3.2691	2.4456	1.4405	2.1665	2.1044	2.4014	3.3586
H2	1.0312		1.6703	4.1376	4.8777	4.8143	4.0590	2.2090	2.6800	3.0507	3.0053	3.6871	2.5153	1.9853	2.5016	2.9172	2.4370	3.4802
H3	1.0222	1.6703		5.2798	5.9240	5.8921	5.4530	3.5909	3.8614	4.5348	3.8826	4.1495	3.4169	2.0520	2.4120	2.5251	3.3031	4.1549
C4	4.2611	4.1376	5.2798		1.1019	1.1055	1.1053	2.9417	3.8169	2.5099	1.5103	2.1559	2.1745	3.8687	4.6684	4.1576	2.5338	2.8052
H5	4.9236	4.8777	5.9240	1.1019		1.7789	1.7646	3.9737	4.8901	3.5412	2.1728	2.4753	2.5657	4.6727	5.5749	4.8077	3.4903	3.7701
H6	4.8983	4.8143	5.8921	1.1055	1.7789		1.7856	3.2579	3.9251	2.7584	2.1756	2.5624	3.1012	4.2032	4.8331	4.4184	2.7722	2.5902
H7	4.4417	4.0590	5.4530	1.1053	1.7646	1.7856		2.7127	3.5841	2.0108	2.1806	3.0896	2.5142	4.2450	4.9550	4.7701	2.8797	3.3058
N8	2.7550	2.2090	3.5909	2.9417	3.9737	3.2579	2.7127		1.0255	1.0247	2.4259	3.3648	2.6862	2.3904	2.6618	3.3530	1.4523	2.1531
H9	3.2175	2.6800	3.8614	3.8169	4.8901	3.9251	3.5841	1.0255		1.6489	3.3206	4.1442	3.6547	2.6770	2.5010	3.6724	2.0472	2.3925
H10	3.6422	3.0507	4.5348	2.5099	3.5412	2.7584	2.0108	1.0247	1.6489		2.5719	3.5947	2.9314	3.2989	3.6269	4.1547	2.0490	2.5195
C11	2.8878	3.0053	3.8826	1.5103	2.1728	2.1756	2.1806	2.4259	3.3206	2.5719		1.1058	1.1050	2.5028	3.4513	2.7310	1.5157	2.1417
H12	3.2691	3.6871	4.1495	2.1559	2.4753	2.5624	3.0896	3.3648	4.1442	3.5947	1.1058		1.7685	2.7195	3.6942	2.4782	2.1273	2.4151
H13	2.4456	2.5153	3.4169	2.1745	2.5657	3.1012	2.5142	2.6862	3.6547	2.9314	1.1050	1.7685		2.6574	3.7038	2.9787	2.1271	3.0426
C14	1.4405	1.9853	2.0520	3.8687	4.6727	4.2032	4.2450	2.3904	2.6770	3.2989	2.5028	2.7195	2.6574		1.1192	1.1079	1.5196	2.1459
H15	2.1665	2.5016	2.4120	4.6684	5.5749	4.8331	4.9550	2.6618	2.5010	3.6269	3.4513	3.6942	3.7038	1.1192		1.7811	2.1416	2.4175
H16	2.1044	2.9172	2.5251	4.1576	4.8077	4.4184	4.7701	3.3530	3.6724	4.1547	2.7310	2.4782	2.9787	1.1079	1.7811		2.1497	2.4502
C17	2.4014	2.4370	3.3031	2.5338	3.4903	2.7722	2.8797	1.4523	2.0472	2.0490	1.5157	2.1273	2.1271	1.5196	2.1416	2.1497		1.1172
H18	3.3586	3.4802	4.1549	2.8052	3.7701	2.5902	3.3058	2.1531	2.3925	2.5195	2.1417	2.4151	3.0426	2.1459	2.4175	2.4502	1.1172

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	115.062	N1	C14	H16	110.660
N1	C14	C17	108.410	H2	N1	H3	108.869
H2	N1	C14	105.684	H3	N1	C14	111.743
C4	C11	H12	110.031	C4	C11	H13	111.564
C4	C11	C17	113.718	H5	C4	H6	107.391
H5	C4	H7	106.160	H5	C4	C11	111.609
H6	C4	H7	107.740	H6	C4	C11	111.614
H7	C4	C11	112.029	N8	C17	C11	109.621
N8	C17	C14	107.071	N8	C17	H18	113.202
H9	N8	H10	107.074	H9	N8	C17	110.231
H10	N8	C17	110.429	C11	C17	C14	111.088
C11	C17	H18	107.911	H12	C11	H13	106.246
H12	C11	C17	107.446	H13	C11	C17	107.478
C14	C17	H18	107.970	H15	C14	H16	106.203
H15	C14	C17	107.528	H16	C14	C17	108.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.618
2	H	0.268
3	H	0.255
4	C	-0.444
5	H	0.144
6	H	0.133
7	H	0.133
8	N	-0.619
9	H	0.261
10	H	0.259
11	C	-0.214
12	H	0.123
13	H	0.155
14	C	-0.119
15	H	0.086
16	H	0.124
17	C	-0.020
18	H	0.093

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

	x	y	z	Total
	-0.080	1.614	1.039	1.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.606	0.565	0.556
y	0.565	-38.106	-0.490
z	0.556	-0.490	-40.753

Traceless
	x	y	z
x	3.823	0.565	0.556
y	0.565	0.073	-0.490
z	0.556	-0.490	-3.897

Polar
3z²-r²	-7.794
x²-y²	2.500
xy	0.565
xz	0.556
yz	-0.490

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

	x	y	z
x	10.132	0.018	0.113
y	0.018	8.517	-0.061
z	0.113	-0.061	8.252

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

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: LSDA/6-31G**

States and conformations

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