CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-269.092841
Energy at 298.15K	-269.107677
Nuclear repulsion energy	264.909842

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3469	4.48
2	A	3619	3464	1.56
3	A	3535	3383	3.91
4	A	3534	3383	0.58
5	A	3129	2995	41.71
6	A	3124	2990	36.51
7	A	3103	2970	7.49
8	A	3071	2939	47.94
9	A	3063	2931	10.62
10	A	3047	2916	29.74
11	A	2960	2833	119.05
12	A	2942	2816	59.96
13	A	1653	1582	37.31
14	A	1637	1567	44.59
15	A	1513	1448	7.33
16	A	1510	1445	6.20
17	A	1498	1434	4.76
18	A	1481	1417	2.08
19	A	1433	1372	1.80
20	A	1424	1363	7.18
21	A	1411	1351	3.06
22	A	1387	1328	11.50
23	A	1346	1288	1.37
24	A	1309	1253	0.74
25	A	1286	1231	2.38
26	A	1261	1207	1.88
27	A	1194	1143	4.66
28	A	1163	1113	5.83
29	A	1111	1063	4.31
30	A	1078	1031	2.48
31	A	1074	1028	4.34
32	A	1016	972	2.24
33	A	983	941	18.83
34	A	932	892	14.41
35	A	903	864	52.38
36	A	853	816	127.45
37	A	818	783	34.94
38	A	769	736	1.80
39	A	620	594	17.65
40	A	442	423	5.42
41	A	375	358	1.80
42	A	336	322	22.01
43	A	293	280	14.65
44	A	270	258	48.02
45	A	234	224	13.14
46	A	218	208	1.29
47	A	156	150	2.93
48	A	85	81	1.01

Unscaled Zero Point Vibrational Energy (zpe) 36910.5 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 35327.1 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 B1B95/cc-pVTZ

A	B	C
0.19035	0.07453	0.06458

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.936	-0.607	-0.653
H2	1.809	0.170	-1.287
H3	2.923	-0.812	-0.610
C4	-2.386	-0.328	-0.120
H5	-3.022	-1.144	-0.457
H6	-2.749	-0.010	0.858
H7	-2.540	0.495	-0.818
N8	0.017	1.477	-0.321
H9	0.503	2.231	0.145
H10	-0.920	1.806	-0.498
C11	-0.932	-0.760	-0.060
H12	-0.847	-1.659	0.553
H13	-0.569	-1.027	-1.050
C14	1.426	-0.221	0.649
H15	2.022	0.559	1.144
H16	1.435	-1.089	1.309
C17	-0.003	0.289	0.529
H18	-0.352	0.514	1.546

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0110	1.0083	4.3642	4.9910	4.9591	4.6127	2.8527	3.2779	3.7423	2.9330	3.2103	2.5713	1.4510	2.1447	2.0825	2.4417	3.3667
H2	1.0110		1.6318	4.3831	5.0751	5.0409	4.3863	2.4189	2.8285	3.2779	3.1444	3.7129	2.6734	2.0118	2.4712	2.9099	2.5680	3.5801
H3	1.0083	1.6318		5.3533	5.9557	5.9130	5.6204	3.7097	3.9595	4.6506	3.8939	4.0345	3.5263	2.0425	2.4013	2.4440	3.3266	4.1390
C4	4.3642	4.3831	5.3533		1.0882	1.0904	1.0896	3.0128	3.8688	2.6165	1.5185	2.1435	2.1572	3.8907	4.6711	4.1502	2.5463	2.7608
H5	4.9910	5.0751	5.9557	1.0882		1.7578	1.7466	4.0161	4.9175	3.6227	2.1618	2.4529	2.5258	4.6755	5.5594	4.7943	3.4847	3.7269
H6	4.9591	5.0409	5.9130	1.0904	1.7578		1.7623	3.3550	4.0135	2.9124	2.1693	2.5355	3.0698	4.1857	4.8134	4.3442	2.7821	2.5480
H7	4.6127	4.3863	5.6204	1.0896	1.7466	1.7623		2.7839	3.6331	2.1080	2.1763	3.0634	2.5005	4.2886	4.9661	4.7782	2.8795	3.2205
N8	2.8527	2.4189	3.7097	3.0128	4.0161	3.3550	2.7839		1.0105	1.0088	2.4448	3.3683	2.6730	2.4104	2.6474	3.3547	1.4608	2.1335
H9	3.2779	2.8285	3.9595	3.8688	4.9175	4.0135	3.6331	1.0105		1.6187	3.3240	4.1371	3.6317	2.6677	2.4695	3.6393	2.0425	2.3754
H10	3.7423	3.2779	4.6506	2.6165	3.6227	2.9124	2.1080	1.0088	1.6187		2.6034	3.6211	2.9068	3.3057	3.5925	4.1463	2.0482	2.4838
C11	2.9330	3.1444	3.8939	1.5185	2.1618	2.1693	2.1763	2.4448	3.3240	2.6034		1.0907	1.0879	2.5205	3.4520	2.7538	1.5205	2.1304
H12	3.2103	3.7129	4.0345	2.1435	2.4529	2.5355	3.0634	3.3683	4.1371	3.6211	1.0907		1.7457	2.6909	3.6738	2.4701	2.1231	2.4394
H13	2.5713	2.6734	3.5263	2.1572	2.5258	3.0698	2.5005	2.6730	3.6317	2.9068	1.0879	1.7457		2.7418	3.7477	3.0965	2.1322	3.0268
C14	1.4510	2.0118	2.0425	3.8907	4.6755	4.1857	4.2886	2.4104	2.6677	3.3057	2.5205	2.6909	2.7418		1.0998	1.0908	1.5221	2.1235
H15	2.1447	2.4712	2.4013	4.6711	5.5594	4.8134	4.9661	2.6474	2.4695	3.5925	3.4520	3.6738	3.7477	1.0998		1.7576	2.1333	2.4087
H16	2.0825	2.9099	2.4440	4.1502	4.7943	4.3442	4.7782	3.3547	3.6393	4.1463	2.7538	2.4701	3.0965	1.0908	1.7576		2.1392	2.4126
C17	2.4417	2.5680	3.3266	2.5463	3.4847	2.7821	2.8795	1.4608	2.0425	2.0482	1.5205	2.1231	2.1322	1.5221	2.1333	2.1392		1.0989
H18	3.3667	3.5801	4.1390	2.7608	3.7269	2.5480	3.2205	2.1335	2.3754	2.4838	2.1304	2.4394	3.0268	2.1235	2.4087	2.4126	1.0989

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	113.745	N1	C14	H16	109.210
N1	C14	C17	110.402	H2	N1	H3	107.818
H2	N1	C14	108.266	H3	N1	C14	111.026
C4	C11	H12	109.382	C4	C11	H13	110.635
C4	C11	C17	113.834	H5	C4	H6	107.580
H5	C4	H7	106.644	H5	C4	C11	110.983
H6	C4	H7	107.872	H6	C4	C11	111.453
H7	C4	C11	112.066	N8	C17	C11	110.163
N8	C17	C14	107.798	N8	C17	H18	112.143
H9	N8	H10	106.559	H9	N8	C17	110.142
H10	N8	C17	110.730	C11	C17	C14	111.869
C11	C17	H18	107.753	H12	C11	H13	106.508
H12	C11	C17	107.662	H13	C11	C17	108.522
C14	C17	H18	107.122	H15	C14	H16	106.708
H15	C14	C17	107.822	H16	C14	C17	108.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.346
2	H	0.151
3	H	0.139
4	C	-0.383
5	H	0.123
6	H	0.113
7	H	0.108
8	N	-0.357
9	H	0.147
10	H	0.145
11	C	-0.188
12	H	0.107
13	H	0.129
14	C	-0.145
15	H	0.090
16	H	0.106
17	C	-0.049
18	H	0.112

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

	x	y	z	Total
	0.075	1.262	1.165	1.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.128	0.349	0.799
y	0.349	-38.660	-0.407
z	0.799	-0.407	-40.841

Traceless
	x	y	z
x	3.623	0.349	0.799
y	0.349	-0.176	-0.407
z	0.799	-0.407	-3.447

Polar
3z²-r²	-6.893
x²-y²	2.532
xy	0.349
xz	0.799
yz	-0.407

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

	x	y	z
x	10.951	0.013	0.102
y	0.013	9.321	0.000
z	0.102	0.000	8.957

<r²> (average value of r²) Å²

<r²>	202.839
(<r²>)^1/2	14.242

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

using model chemistry: B1B95/cc-pVTZ

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: B1B95/cc-pVTZ

States and conformations

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