CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-267.606086
Energy at 298.15K	-267.621019
Nuclear repulsion energy	264.158402

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3564	3402	0.59
2	A	3559	3397	3.58
3	A	3459	3302	1.84
4	A	3426	3271	21.16
5	A	3168	3024	17.65
6	A	3139	2996	30.36
7	A	3125	2983	23.19
8	A	3092	2952	48.76
9	A	3084	2944	2.14
10	A	3063	2924	23.84
11	A	2979	2844	86.24
12	A	2926	2793	105.77
13	A	1718	1640	36.64
14	A	1676	1600	58.92
15	A	1581	1509	4.03
16	A	1578	1507	10.46
17	A	1564	1493	6.76
18	A	1546	1476	6.78
19	A	1463	1397	12.17
20	A	1449	1383	5.93
21	A	1431	1366	4.98
22	A	1411	1347	7.57
23	A	1374	1311	2.46
24	A	1341	1280	2.17
25	A	1295	1236	3.80
26	A	1284	1226	4.23
27	A	1212	1157	7.68
28	A	1167	1114	9.76
29	A	1119	1068	1.64
30	A	1095	1045	8.14
31	A	1069	1021	5.36
32	A	1036	989	3.69
33	A	988	943	5.85
34	A	925	883	2.28
35	A	878	838	19.91
36	A	815	778	135.69
37	A	795	759	22.44
38	A	743	710	167.67
39	A	618	590	30.37
40	A	453	432	10.46
41	A	401	383	52.83
42	A	389	371	45.29
43	A	317	303	16.65
44	A	275	263	4.98
45	A	237	226	20.18
46	A	219	209	5.75
47	A	166	158	12.58
48	A	79	76	2.24

Unscaled Zero Point Vibrational Energy (zpe) 37143.6 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35457.3 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 mPW1PW91/3-21G

A	B	C
0.18672	0.07503	0.06576

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.866	-0.560	-0.720
H2	1.616	0.265	-1.275
H3	2.853	-0.801	-0.801
C4	-2.390	-0.282	-0.151
H5	-3.033	-1.094	-0.507
H6	-2.767	0.045	0.825
H7	-2.496	0.546	-0.860
N8	0.079	1.476	-0.268
H9	0.541	2.253	0.209
H10	-0.840	1.770	-0.600
C11	-0.934	-0.761	-0.045
H12	-0.898	-1.664	0.577
H13	-0.520	-1.021	-1.022
C14	1.441	-0.295	0.658
H15	2.068	0.436	1.207
H16	1.431	-1.223	1.241
C17	0.011	0.269	0.588
H18	-0.337	0.484	1.615

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0252	1.0193	4.3027	4.9329	4.9211	4.5029	2.7462	3.2454	3.5724	2.8870	3.2465	2.4492	1.4659	2.1779	2.1145	2.4170	3.3755
H2	1.0252		1.7004	4.1967	4.9044	4.8652	4.1432	2.2006	2.7039	2.9582	3.0113	3.6703	2.5065	2.0198	2.5283	2.9284	2.4597	3.4949
H3	1.0193	1.7004		5.3084	5.9008	5.9113	5.5170	3.6284	3.9620	4.5040	3.8617	4.0880	3.3877	2.0928	2.4855	2.5233	3.3401	4.2031
C4	4.3027	4.1967	5.3084		1.0949	1.0965	1.0958	3.0331	3.8919	2.6108	1.5364	2.1597	2.1907	3.9148	4.7149	4.1737	2.5715	2.8136
H5	4.9329	4.9044	5.9008	1.0949		1.7729	1.7614	4.0428	4.9484	3.6082	2.1754	2.4617	2.5662	4.6914	5.5944	4.7959	3.5102	3.7758
H6	4.9211	4.8652	5.9113	1.0965	1.7729		1.7785	3.3676	4.0243	2.9529	2.1834	2.5448	3.0977	4.2243	4.8654	4.4050	2.7964	2.5917
H7	4.5029	4.1432	5.5170	1.0958	1.7614	1.7785		2.8009	3.6440	2.0757	2.1944	3.0830	2.5275	4.3023	5.0116	4.7924	2.9083	3.2844
N8	2.7462	2.2006	3.6284	3.0331	4.0428	3.3676	2.8009		1.0225	1.0197	2.4654	3.3951	2.6758	2.4181	2.6862	3.3749	1.4813	2.1690
H9	3.2454	2.7039	3.9620	3.8919	4.9484	4.0243	3.6440	1.0225		1.6713	3.3650	4.1892	3.6552	2.7394	2.5755	3.7341	2.0883	2.4250
H10	3.5724	2.9582	4.5040	2.6108	3.6082	2.9529	2.0757	1.0197	1.6713		2.5924	3.6302	2.8403	3.3232	3.6741	4.1834	2.0942	2.6100
C11	2.8870	3.0113	3.8617	1.5364	2.1754	2.1834	2.1944	2.4654	3.3650	2.5924		1.0970	1.0924	2.5195	3.4653	2.7309	1.5342	2.1583
H12	3.2465	3.6703	4.0880	2.1597	2.4617	2.5448	3.0830	3.3951	4.1892	3.6302	1.0970		1.7642	2.7109	3.6879	2.4614	2.1361	2.4500
H13	2.4492	2.5065	3.3877	2.1907	2.5662	3.0977	2.5275	2.6758	3.6552	2.8403	1.0924	1.7642		2.6821	3.7132	2.9945	2.1306	3.0412
C14	1.4659	2.0198	2.0928	3.9148	4.6914	4.2243	4.3023	2.4181	2.7394	3.3232	2.5195	2.7109	2.6821		1.1084	1.0961	1.5389	2.1639
H15	2.1779	2.5283	2.4855	4.7149	5.5944	4.8654	5.0116	2.6862	2.5755	3.6741	3.4653	3.6879	3.7132	1.1084		1.7771	2.1548	2.4402
H16	2.1145	2.9284	2.5233	4.1737	4.7959	4.4050	4.7924	3.3749	3.7341	4.1834	2.7309	2.4614	2.9945	1.0961	1.7771		2.1613	2.4861
C17	2.4170	2.4597	3.3401	2.5715	3.5102	2.7964	2.9083	1.4813	2.0883	2.0942	1.5342	2.1361	2.1306	1.5389	2.1548	2.1613		1.1048
H18	3.3755	3.4949	4.2031	2.8136	3.7758	2.5917	3.2844	2.1690	2.4250	2.6100	2.1583	2.4500	3.0412	2.1639	2.4402	2.4861	1.1048

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	114.851	N1	C14	H16	110.413
N1	C14	C17	107.076	H2	N1	H3	112.543
H2	N1	C14	107.018	H3	N1	C14	113.511
C4	C11	H12	109.052	C4	C11	H13	111.784
C4	C11	C17	113.745	H5	C4	H6	107.999
H5	C4	H7	107.030	H5	C4	C11	110.404
H6	C4	H7	108.437	H6	C4	C11	110.944
H7	C4	C11	111.864	N8	C17	C11	109.670
N8	C17	C14	106.371	N8	C17	H18	113.209
H9	N8	H10	109.842	H9	N8	C17	111.728
H10	N8	C17	112.409	C11	C17	C14	110.142
C11	C17	H18	108.646	H12	C11	H13	107.378
H12	C11	C17	107.384	H13	C11	C17	107.220
C14	C17	H18	108.770	H15	C14	H16	107.439
H15	C14	C17	107.868	H16	C14	C17	109.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.711
2	H	0.303
3	H	0.274
4	C	-0.642
5	H	0.220
6	H	0.206
7	H	0.199
8	N	-0.701
9	H	0.282
10	H	0.294
11	C	-0.407
12	H	0.211
13	H	0.255
14	C	-0.227
15	H	0.167
16	H	0.211
17	C	-0.121
18	H	0.188

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

	x	y	z	Total
	-0.119	1.673	1.125	2.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.523	0.160	0.742
y	0.160	-37.431	-0.618
z	0.742	-0.618	-40.021

Traceless
	x	y	z
x	3.202	0.160	0.742
y	0.160	0.342	-0.618
z	0.742	-0.618	-3.544

Polar
3z²-r²	-7.088
x²-y²	1.907
xy	0.160
xz	0.742
yz	-0.618

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	201.020
(<r²>)^1/2	14.178

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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