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	hartrees
Energy at 0K	-42.715903
Energy at 298.15K	-42.727978
Nuclear repulsion energy	112.389792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3570	0.21
2	A	3600	3508	0.56
3	A	3524	3435	1.24
4	A	3477	3388	5.14
5	A	3080	3001	65.42
6	A	3060	2982	56.63
7	A	3056	2978	29.14
8	A	2990	2914	74.28
9	A	2979	2903	25.78
10	A	2854	2782	124.50
11	A	1686	1643	56.74
12	A	1680	1637	31.22
13	A	1521	1483	4.85
14	A	1510	1472	6.56
15	A	1491	1453	1.43
16	A	1423	1387	13.19
17	A	1405	1369	0.58
18	A	1387	1352	18.58
19	A	1361	1326	6.77
20	A	1344	1310	10.45
21	A	1247	1215	1.48
22	A	1189	1158	2.15
23	A	1168	1139	5.83
24	A	1104	1076	41.27
25	A	1032	1006	7.69
26	A	1007	981	1.99
27	A	944	920	0.91
28	A	872	850	2.70
29	A	825	804	17.84
30	A	673	656	185.07
31	A	509	496	96.46
32	A	465	453	36.24
33	A	424	413	165.87
34	A	360	351	6.75
35	A	325	317	106.61
36	A	251	244	10.51
37	A	217	212	2.64
38	A	183	179	93.86
39	A	120	117	6.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.476	1.409	-0.194
H2	-0.364	1.935	0.042
H3	1.321	1.941	0.004
N4	-2.065	-0.157	0.032
H5	-2.335	0.627	-0.550
H6	-2.357	-0.082	1.000
C7	-0.740	-0.751	-0.226
H8	-0.728	-1.773	0.183
H9	-0.612	-0.830	-1.314
C10	1.809	-0.669	-0.032
H11	1.829	-1.702	0.340
H12	1.926	-0.683	-1.124
H13	2.673	-0.141	0.397
C14	0.482	0.027	0.351
H15	0.390	0.018	1.460

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0179	1.0179	2.9934	2.9394	3.4169	2.4789	3.4228	2.7299	2.4737	3.4343	2.7103	2.7533	1.4853	2.1623
H2	1.0179		1.6849	2.6963	2.4387	2.9933	2.7250	3.7279	3.0891	3.3912	4.2568	3.6679	3.6955	2.1091	2.5001
H3	1.0179	1.6849		3.9835	3.9242	4.3144	3.3980	4.2453	3.6267	2.6551	3.6937	2.9197	2.5139	2.1182	2.5851
N4	2.9934	2.6963	3.9835		1.0130	1.0142	1.4753	2.1030	2.0916	3.9081	4.2008	4.1884	4.7524	2.5738	2.8458
H5	2.9394	2.4387	3.9242	1.0130		1.7051	2.1328	2.9799	2.3817	4.3722	4.8532	4.4946	5.1544	3.0178	3.4405
H6	3.4169	2.9933	4.3144	1.0142	1.7051		2.1373	2.4863	2.9932	4.3319	4.5371	4.8187	5.0666	2.9147	2.7874
C7	2.4789	2.7250	3.3980	1.4753	2.1328	2.1373		1.1007	1.0983	2.5571	2.7968	2.8137	3.5223	1.5592	2.1703
H8	3.4228	3.7279	4.2453	2.1030	2.9799	2.4863	1.1007		1.7732	2.7748	2.5625	3.1526	3.7780	2.1753	2.4672
H9	2.7299	3.0891	3.6267	2.0916	2.3817	2.9932	1.0983	1.7732		2.7442	3.0750	2.5499	3.7679	2.1689	3.0689
C10	2.4737	3.3912	2.6551	3.9081	4.3722	4.3319	2.5571	2.7748	2.7442		1.0986	1.0979	1.0998	1.5462	2.1702
H11	3.4343	4.2568	3.6937	4.2008	4.8532	4.5371	2.7968	2.5625	3.0750	1.0986		1.7858	1.7753	2.1919	2.5068
H12	2.7103	3.6679	2.9197	4.1884	4.4946	4.8187	2.8137	3.1526	2.5499	1.0979	1.7858		1.7791	2.1828	3.0863
H13	2.7533	3.6955	2.5139	4.7524	5.1544	5.0666	3.5223	3.7780	3.7679	1.0998	1.7753	1.7791		2.1979	2.5230
C14	1.4853	2.1091	2.1182	2.5738	3.0178	2.9147	1.5592	2.1753	2.1689	1.5462	2.1919	2.1828	2.1979		1.1127
H15	2.1623	2.5001	2.5851	2.8458	3.4405	2.7874	2.1703	2.4672	3.0689	2.1702	2.5068	3.0863	2.5230	1.1127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.997	N1	C14	C10	109.352
N1	C14	H15	111.872	H2	N1	H3	111.710
H2	N1	C14	113.507	H3	N1	C14	114.305
N4	C7	H8	108.573	N4	C7	H9	107.827
N4	C7	C14	115.997	H5	N4	H6	114.511
H5	N4	C7	116.770	H6	N4	C7	117.088
C7	C14	C10	110.854	C7	C14	H15	107.456
H8	C7	H9	107.489	H8	C7	C14	108.501
H9	C7	C14	108.152	C10	C14	H15	108.307
H11	C10	H12	108.786	H11	C10	H13	107.715
H11	C10	C14	110.808	H12	C10	H13	108.100
H12	C10	C14	110.126	H13	C10	C14	111.212

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

using model chemistry: B3LYP/CEP-121G

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
1	N	-0.614
2	H	0.243
3	H	0.262
4	N	-0.574
5	H	0.271
6	H	0.261
7	C	-0.238
8	H	0.124
9	H	0.136
10	C	-0.521
11	H	0.138
12	H	0.154
13	H	0.138
14	C	0.132
15	H	0.089

	x	y	z	Total
	0.494	1.105	1.566	1.979
CHELPG
AIM
ESP

	x	y	z
x	8.461	-0.191	-0.052
y	-0.191	7.844	-0.144
z	-0.052	-0.144	6.987

<r²>	124.480
(<r²>)^1/2	11.157

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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