CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-267.703776
Energy at 298.15K	-267.718616
Nuclear repulsion energy	266.227113

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3448	5.68
2	A	3481	3443	4.70
3	A	3397	3359	2.19
4	A	3334	3298	29.47
5	A	3060	3026	16.29
6	A	3042	3009	31.67
7	A	3019	2986	1.60
8	A	2977	2944	20.10
9	A	2965	2933	33.09
10	A	2957	2925	22.67
11	A	2851	2820	105.33
12	A	2818	2787	94.62
13	A	1546	1529	39.52
14	A	1526	1509	58.99
15	A	1415	1399	4.20
16	A	1407	1392	13.23
17	A	1397	1381	7.08
18	A	1383	1368	3.63
19	A	1374	1359	1.16
20	A	1351	1337	6.50
21	A	1330	1315	6.91
22	A	1312	1298	7.78
23	A	1270	1256	2.84
24	A	1235	1221	1.47
25	A	1230	1216	4.56
26	A	1200	1187	1.35
27	A	1148	1135	6.18
28	A	1137	1125	3.79
29	A	1098	1086	6.15
30	A	1075	1063	0.69
31	A	1031	1019	8.71
32	A	988	977	4.58
33	A	951	941	9.27
34	A	926	916	16.39
35	A	878	869	36.63
36	A	842	832	112.88
37	A	803	795	52.64
38	A	745	737	2.27
39	A	616	609	14.76
40	A	451	446	12.29
41	A	380	376	17.17
42	A	369	365	47.42
43	A	304	300	20.68
44	A	292	288	16.20
45	A	247	244	12.88
46	A	217	214	3.06
47	A	159	158	7.42
48	A	94	93	1.71

Unscaled Zero Point Vibrational Energy (zpe) 35555.5 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 35164.4 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/cc-pVDZ

A	B	C
0.19210	0.07636	0.06713

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.862	-0.554	-0.720
H2	1.592	0.282	-1.270
H3	2.881	-0.656	-0.779
C4	-2.344	-0.283	-0.171
H5	-3.019	-1.092	-0.516
H6	-2.760	0.111	0.783
H7	-2.418	0.526	-0.931
N8	0.029	1.438	-0.278
H9	0.487	2.223	0.207
H10	-0.936	1.742	-0.471
C11	-0.926	-0.773	-0.002
H12	-0.906	-1.657	0.673
H13	-0.490	-1.111	-0.967
C14	1.441	-0.265	0.628
H15	2.066	0.496	1.173
H16	1.461	-1.187	1.255
C17	0.016	0.264	0.577
H18	-0.313	0.484	1.628

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0369	1.0268	4.2497	4.9145	4.9049	4.4192	2.7431	3.2345	3.6277	2.8871	3.2885	2.4292	1.4415	2.1741	2.1117	2.3991	3.3642
H2	1.0369		1.6685	4.1255	4.8704	4.8148	4.0322	2.1824	2.6773	3.0264	3.0107	3.7116	2.5236	1.9813	2.4973	2.9239	2.4276	3.4737
H3	1.0268	1.6685		5.2739	5.9226	5.9039	5.4322	3.5743	3.8725	4.5187	3.8882	4.1780	3.4072	2.0520	2.4092	2.5375	3.3009	4.1593
C4	4.2497	4.1255	5.2739		1.1089	1.1126	1.1124	2.9336	3.7999	2.4851	1.5093	2.1606	2.1808	3.8682	4.6755	4.1621	2.5356	2.8198
H5	4.9145	4.8704	5.9226	1.1089		1.7895	1.7748	3.9688	4.8794	3.5180	2.1787	2.4901	2.5691	4.6782	5.5889	4.8181	3.4998	3.7959
H6	4.9049	4.8148	5.9039	1.1126	1.7895		1.7957	3.2658	3.9161	2.7497	2.1817	2.5646	3.1158	4.2204	4.8570	4.4408	2.7881	2.6160
H7	4.4192	4.0322	5.4322	1.1124	1.7748	1.7957		2.6923	3.5522	1.9723	2.1855	3.1025	2.5296	4.2367	4.9534	4.7703	2.8757	3.3143
N8	2.7431	2.1824	3.5743	2.9336	3.9688	3.2658	2.6923		1.0301	1.0296	2.4249	3.3707	2.6914	2.3911	2.6727	3.3603	1.4528	2.1592
H9	3.2345	2.6773	3.8725	3.7999	4.8794	3.9161	3.5522	1.0301		1.6479	3.3195	4.1490	3.6674	2.6978	2.5314	3.6977	2.0485	2.3841
H10	3.6277	3.0264	4.5187	2.4851	3.5180	2.7497	1.9723	1.0296	1.6479		2.5588	3.5869	2.9301	3.2994	3.6422	4.1593	2.0469	2.5256
C11	2.8871	3.0107	3.8882	1.5093	2.1787	2.1817	2.1855	2.4249	3.3195	2.5588		1.1124	1.1119	2.5017	3.4561	2.7290	1.5163	2.1480
H12	3.2885	3.7116	4.1780	2.1606	2.4901	2.5646	3.1025	3.3707	4.1490	3.5869	1.1124		1.7781	2.7287	3.7038	2.4818	2.1332	2.4183
H13	2.4292	2.5236	3.4072	2.1808	2.5691	3.1158	2.5296	2.6914	3.6674	2.9301	1.1119	1.7781		2.6437	3.7007	2.9576	2.1286	3.0514
C14	1.4415	1.9813	2.0520	3.8682	4.6782	4.2204	4.2367	2.3911	2.6978	3.2994	2.5017	2.7287	2.6437		1.1255	1.1146	1.5204	2.1530
H15	2.1741	2.4973	2.4092	4.6755	5.5889	4.8570	4.9534	2.6727	2.5314	3.6422	3.4561	3.7038	3.7007	1.1255		1.7904	2.1472	2.4219
H16	2.1117	2.9239	2.5375	4.1621	4.8181	4.4408	4.7703	3.3603	3.6977	4.1593	2.7290	2.4818	2.9576	1.1146	1.7904		2.1564	2.4648
C17	2.3991	2.4276	3.3009	2.5356	3.4998	2.7881	2.8757	1.4528	2.0485	2.0469	1.5163	2.1332	2.1286	1.5204	2.1472	2.1564		1.1233
H18	3.3642	3.4737	4.1593	2.8198	3.7959	2.6160	3.3143	2.1592	2.3841	2.5256	2.1480	2.4183	3.0514	2.1530	2.4219	2.4648	1.1233

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	115.210	N1	C14	H16	110.762
N1	C14	C17	108.157	H2	N1	H3	107.895
H2	N1	C14	104.972	H3	N1	C14	111.364
C4	C11	H12	110.075	C4	C11	H13	111.711
C4	C11	C17	113.867	H5	C4	H6	107.325
H5	C4	H7	106.068	H5	C4	C11	111.725
H6	C4	H7	107.614	H6	C4	C11	111.735
H7	C4	C11	112.055	N8	C17	C11	109.493
N8	C17	C14	107.045	N8	C17	H18	113.274
H9	N8	H10	106.276	H9	N8	C17	110.018
H10	N8	C17	109.916	C11	C17	C14	110.935
C11	C17	H18	108.002	H12	C11	H13	106.143
H12	C11	C17	107.489	H13	C11	C17	107.170
C14	C17	H18	108.109	H15	C14	H16	106.113
H15	C14	C17	107.545	H16	C14	C17	108.872

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.192
2	H	0.092
3	H	0.099
4	C	-0.165
5	H	0.068
6	H	0.059
7	H	0.065
8	N	-0.160
9	H	0.108
10	H	0.093
11	C	-0.065
12	H	0.046
13	H	0.051
14	C	-0.027
15	H	0.018
16	H	0.048
17	C	-0.150
18	H	0.013

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

	x	y	z	Total
	-0.064	1.536	0.929	1.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.266	0.467	0.435
y	0.467	-38.336	-0.497
z	0.435	-0.497	-41.139

Traceless
	x	y	z
x	3.472	0.467	0.435
y	0.467	0.366	-0.497
z	0.435	-0.497	-3.838

Polar
3z²-r²	-7.677
x²-y²	2.071
xy	0.467
xz	0.435
yz	-0.497

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

	x	y	z
x	10.739	0.056	0.149
y	0.056	8.950	-0.007
z	0.149	-0.007	8.733

<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/cc-pVDZ

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/cc-pVDZ

States and conformations

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