CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-269.108067
Energy at 298.15K	-269.122857
Nuclear repulsion energy	263.860447

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3468	4.24
2	A	3629	3464	0.94
3	A	3544	3383	0.67
4	A	3540	3379	5.16
5	A	3141	2998	37.27
6	A	3135	2993	33.21
7	A	3115	2973	6.93
8	A	3073	2934	51.72
9	A	3068	2929	5.76
10	A	3051	2912	26.43
11	A	2957	2823	115.44
12	A	2939	2806	56.98
13	A	1659	1584	37.81
14	A	1642	1568	45.76
15	A	1513	1445	4.34
16	A	1509	1441	7.26
17	A	1500	1432	4.12
18	A	1480	1413	1.67
19	A	1437	1372	1.42
20	A	1431	1366	10.36
21	A	1411	1347	2.28
22	A	1393	1330	12.14
23	A	1345	1284	1.59
24	A	1306	1247	0.98
25	A	1292	1233	2.49
26	A	1268	1211	1.77
27	A	1199	1145	5.18
28	A	1167	1114	6.55
29	A	1120	1069	3.33
30	A	1080	1031	5.42
31	A	1076	1027	1.35
32	A	1019	973	1.35
33	A	989	944	23.22
34	A	938	895	20.50
35	A	917	875	52.68
36	A	867	827	135.07
37	A	824	787	21.40
38	A	767	733	1.22
39	A	624	595	16.80
40	A	445	425	5.01
41	A	380	363	3.36
42	A	337	322	31.14
43	A	278	265	32.41
44	A	271	259	24.16
45	A	235	224	10.27
46	A	216	206	2.21
47	A	146	140	5.26
48	A	81	78	0.90

Unscaled Zero Point Vibrational Energy (zpe) 36991.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 35315.9 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.18904	0.07383	0.06394

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.943	-0.617	-0.655
H2	1.809	0.168	-1.282
H3	2.937	-0.798	-0.604
C4	-2.402	-0.327	-0.119
H5	-3.037	-1.150	-0.455
H6	-2.766	-0.008	0.863
H7	-2.562	0.499	-0.820
N8	0.029	1.484	-0.325
H9	0.519	2.231	0.153
H10	-0.911	1.823	-0.486
C11	-0.941	-0.758	-0.061
H12	-0.856	-1.659	0.556
H13	-0.581	-1.030	-1.056
C14	1.431	-0.228	0.649
H15	2.032	0.552	1.152
H16	1.436	-1.100	1.314
C17	-0.001	0.294	0.527
H18	-0.350	0.520	1.550

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0142	1.0114	4.3872	5.0127	4.9854	4.6443	2.8613	3.2850	3.7585	2.9475	3.2229	2.5883	1.4537	2.1538	2.0899	2.4505	3.3784
H2	1.0142		1.6332	4.3958	5.0896	5.0561	4.4075	2.4114	2.8246	3.2814	3.1476	3.7174	2.6821	2.0074	2.4744	2.9135	2.5620	3.5787
H3	1.0114	1.6332		5.3811	5.9862	5.9417	5.6540	3.7070	3.9490	4.6571	3.9154	4.0586	3.5537	2.0401	2.3928	2.4543	3.3319	4.1451
C4	4.3872	4.3958	5.3811		1.0930	1.0951	1.0945	3.0377	3.8919	2.6415	1.5246	2.1496	2.1654	3.9101	4.6949	4.1686	2.5624	2.7772
H5	5.0127	5.0896	5.9862	1.0930		1.7648	1.7538	4.0441	4.9446	3.6551	2.1691	2.4574	2.5321	4.6940	5.5832	4.8104	3.5025	3.7457
H6	4.9854	5.0561	5.9417	1.0951	1.7648		1.7694	3.3837	4.0387	2.9348	2.1795	2.5440	3.0831	4.2087	4.8393	4.3651	2.8022	2.5671
H7	4.6443	4.4075	5.6540	1.0945	1.7538	1.7694		2.8161	3.6668	2.1433	2.1875	3.0758	2.5136	4.3166	4.9997	4.8055	2.9013	3.2425
N8	2.8613	2.4114	3.7070	3.0377	4.0441	3.3837	2.8161		1.0135	1.0119	2.4567	3.3821	2.6878	2.4177	2.6572	3.3673	1.4639	2.1420
H9	3.2850	2.8246	3.9490	3.8919	4.9446	4.0387	3.6668	1.0135		1.6186	3.3333	4.1460	3.6475	2.6692	2.4706	3.6440	2.0404	2.3737
H10	3.7585	3.2814	4.6571	2.6415	3.6551	2.9348	2.1433	1.0119	1.6186		2.6158	3.6352	2.9278	3.3134	3.5994	4.1577	2.0475	2.4814
C11	2.9475	3.1476	3.9154	1.5246	2.1691	2.1795	2.1875	2.4567	3.3333	2.6158		1.0954	1.0927	2.5315	3.4671	2.7666	1.5279	2.1395
H12	3.2229	3.7174	4.0586	2.1496	2.4574	2.5440	3.0758	3.3821	4.1460	3.6352	1.0954		1.7523	2.6997	3.6858	2.4782	2.1324	2.4485
H13	2.5883	2.6821	3.5537	2.1654	2.5321	3.0831	2.5136	2.6878	3.6475	2.9278	1.0927	1.7523		2.7560	3.7683	3.1127	2.1433	3.0410
C14	1.4537	2.0074	2.0401	3.9101	4.6940	4.2087	4.3166	2.4177	2.6692	3.3134	2.5315	2.6997	2.7560		1.1056	1.0962	1.5289	2.1318
H15	2.1538	2.4744	2.3928	4.6949	5.5832	4.8393	4.9997	2.6572	2.4706	3.5994	3.4671	3.6858	3.7683	1.1056		1.7630	2.1421	2.4150
H16	2.0899	2.9135	2.4543	4.1686	4.8104	4.3651	4.8055	3.3673	3.6440	4.1577	2.7666	2.4782	3.1127	1.0962	1.7630		2.1504	2.4222
C17	2.4505	2.5620	3.3319	2.5624	3.5025	2.8022	2.9013	1.4639	2.0404	2.0475	1.5279	2.1324	2.1433	1.5289	2.1421	2.1504		1.1046
H18	3.3784	3.5787	4.1451	2.7772	3.7457	2.5671	3.2425	2.1420	2.3737	2.4814	2.1395	2.4485	3.0410	2.1318	2.4150	2.4222	1.1046

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	113.917	N1	C14	H16	109.287
N1	C14	C17	110.467	H2	N1	H3	107.471
H2	N1	C14	107.523	H3	N1	C14	110.418
C4	C11	H12	109.165	C4	C11	H13	110.565
C4	C11	C17	114.165	H5	C4	H6	107.525
H5	C4	H7	106.594	H5	C4	C11	110.854
H6	C4	H7	107.823	H6	C4	C11	111.553
H7	C4	C11	112.237	N8	C17	C11	110.381
N8	C17	C14	107.751	N8	C17	H18	112.263
H9	N8	H10	106.103	H9	N8	C17	109.555
H10	N8	C17	110.249	C11	C17	C14	111.820
C11	C17	H18	107.639	H12	C11	H13	106.414
H12	C11	C17	107.610	H13	C11	C17	108.598
C14	C17	H18	106.985	H15	C14	H16	106.394
H15	C14	C17	107.713	H16	C14	C17	108.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.562
2	H	0.258
3	H	0.246
4	C	-0.470
5	H	0.145
6	H	0.136
7	H	0.138
8	N	-0.574
9	H	0.247
10	H	0.251
11	C	-0.202
12	H	0.123
13	H	0.150
14	C	-0.183
15	H	0.093
16	H	0.123
17	C	-0.000
18	H	0.082

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

	x	y	z	Total
	0.052	1.341	1.123	1.750
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.372	0.414	0.740
y	0.414	-37.920	-0.357
z	0.740	-0.357	-40.117

Traceless
	x	y	z
x	3.647	0.414	0.740
y	0.414	-0.175	-0.357
z	0.740	-0.357	-3.471

Polar
3z²-r²	-6.943
x²-y²	2.548
xy	0.414
xz	0.740
yz	-0.357

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

	x	y	z
x	9.954	-0.019	0.100
y	-0.019	8.456	-0.071
z	0.100	-0.071	8.042

<r²> (average value of r²) Å²

<r²>	204.012
(<r²>)^1/2	14.283

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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