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	hartrees
Energy at 0K	-229.745705
Energy at 298.15K	-229.758209
Nuclear repulsion energy	195.099100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3433	0.02
2	A	3575	3420	0.43
3	A	3490	3339	2.85
4	A	3489	3338	1.37
5	A	3141	3005	28.89
6	A	3125	2989	32.34
7	A	3105	2971	28.54
8	A	3055	2923	44.73
9	A	3050	2918	19.96
10	A	2918	2792	91.11
11	A	1699	1625	4.30
12	A	1688	1615	60.65
13	A	1527	1461	3.09
14	A	1515	1450	5.27
15	A	1498	1433	0.79
16	A	1437	1374	4.05
17	A	1426	1364	11.93
18	A	1413	1352	4.34
19	A	1391	1331	10.51
20	A	1355	1297	10.85
21	A	1279	1223	1.16
22	A	1220	1167	5.42
23	A	1184	1132	5.05
24	A	1131	1082	10.82
25	A	1062	1016	13.49
26	A	1033	988	1.33
27	A	968	926	13.07
28	A	921	881	109.01
29	A	896	857	91.63
30	A	852	815	89.87
31	A	806	771	68.11
32	A	495	473	3.09
33	A	472	451	24.82
34	A	371	355	57.32
35	A	366	350	1.01
36	A	257	245	8.87
37	A	246	235	38.33
38	A	223	214	24.00
39	A	120	114	6.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.478	1.385	-0.221
H2	-0.302	1.914	0.163
H3	1.319	1.877	0.076
N4	-2.053	-0.135	0.023
H5	-2.127	0.745	-0.482
H6	-2.190	0.069	1.011
C7	-0.742	-0.732	-0.204
H8	-0.747	-1.740	0.232
H9	-0.617	-0.849	-1.288
C10	1.769	-0.675	-0.035
H11	1.771	-1.709	0.328
H12	1.889	-0.686	-1.124
H13	2.641	-0.169	0.397
C14	0.472	0.033	0.343
H15	0.392	0.037	1.449

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0179	1.0180	2.9624	2.6959	3.2198	2.4440	3.3874	2.7076	2.4377	3.3976	2.6637	2.7343	1.4647	2.1480
H2	1.0179		1.6234	2.6990	2.2621	2.7727	2.7079	3.6824	3.1372	3.3211	4.1775	3.6357	3.6138	2.0423	2.3795
H3	1.0180	1.6234		3.9264	3.6701	4.0560	3.3367	4.1684	3.6111	2.5934	3.6229	2.8869	2.4575	2.0462	2.4759
N4	2.9624	2.6990	3.9264		1.0168	1.0181	1.4578	2.0801	2.0711	3.8596	4.1462	4.1420	4.7091	2.5508	2.8357
H5	2.6959	2.2621	3.6701	1.0168		1.6398	2.0434	2.9308	2.3388	4.1702	4.6766	4.3113	4.9343	2.8186	3.2525
H6	3.2198	2.7727	4.0560	1.0181	1.6398		2.0526	2.4423	2.9327	4.1613	4.3952	4.6654	4.8760	2.7451	2.6192
C7	2.4440	2.7079	3.3367	1.4578	2.0434	2.0526		1.0983	1.0972	2.5172	2.7483	2.7880	3.4824	1.5362	2.1474
H8	3.3874	3.6824	4.1684	2.0801	2.9308	2.4423	1.0983		1.7659	2.7447	2.5198	3.1460	3.7383	2.1550	2.4369
H9	2.7076	3.1372	3.6111	2.0711	2.3388	2.9327	1.0972	1.7659		2.6999	3.0081	2.5165	3.7303	2.1502	3.0486
C10	2.4377	3.3211	2.5934	3.8596	4.1702	4.1613	2.5172	2.7447	2.6999		1.0958	1.0960	1.0971	1.5244	2.1457
H11	3.3976	4.1775	3.6229	4.1462	4.6766	4.3952	2.7483	2.5198	3.0081	1.0958		1.7799	1.7698	2.1728	2.4914
H12	2.6637	3.6357	2.8869	4.1420	4.3113	4.6654	2.7880	3.1460	2.5165	1.0960	1.7799		1.7737	2.1623	3.0637
H13	2.7343	3.6138	2.4575	4.7091	4.9343	4.8760	3.4824	3.7383	3.7303	1.0971	1.7698	1.7737		2.1791	2.4920
C14	1.4647	2.0423	2.0462	2.5508	2.8186	2.7451	1.5362	2.1550	2.1502	1.5244	2.1728	2.1623	2.1791		1.1095
H15	2.1480	2.3795	2.4759	2.8357	3.2525	2.6192	2.1474	2.4369	3.0486	2.1457	2.4914	3.0637	2.4920	1.1095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.037	N1	C14	C10	109.263
N1	C14	H15	112.386	H2	N1	H3	105.766
H2	N1	C14	109.387	H3	N1	C14	109.703
N4	C7	H8	108.107	N4	C7	H9	107.474
N4	C7	C14	116.829	H5	N4	H6	107.385
H5	N4	C7	110.050	H6	N4	C7	110.748
C7	C14	C10	110.660	C7	C14	H15	107.416
H8	C7	H9	107.090	H8	C7	C14	108.627
H9	C7	C14	108.318	C10	C14	H15	108.071
H11	C10	H12	108.605	H11	C10	H13	107.623
H11	C10	C14	110.987	H12	C10	H13	107.954
H12	C10	C14	110.146	H13	C10	C14	111.412

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	N	-0.746	-0.932
2	H	0.299	0.310
3	H	0.313	0.369
4	N	-0.747	-0.982
5	H	0.318	0.380
6	H	0.306	0.351
7	C	-0.170	0.311
8	H	0.159	0.000
9	H	0.173	0.022
10	C	-0.513	-0.488
11	H	0.168	0.093
12	H	0.182	0.135
13	H	0.160	0.141
14	C	-0.022	0.319
15	H	0.123	-0.029

	x	y	z	Total
	1.014	1.206	1.770	2.370
CHELPG
AIM
ESP	1.004	1.204	1.735	2.338

<r²>	143.449
(<r²>)^1/2	11.977

All results from a given calculation for C3H10N2 (1,2-Diaminopropane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)