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	hartrees
Energy at 0K	-229.791218
Energy at 298.15K	-229.803754
Nuclear repulsion energy	195.617491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3466	0.23
2	A	3628	3452	0.33
3	A	3542	3370	1.72
4	A	3540	3369	0.68
5	A	3159	3006	25.83
6	A	3144	2992	30.28
7	A	3119	2968	27.65
8	A	3068	2919	39.50
9	A	3062	2914	22.06
10	A	2937	2794	86.16
11	A	1676	1595	3.26
12	A	1665	1585	61.83
13	A	1518	1444	2.62
14	A	1506	1433	5.27
15	A	1490	1418	0.65
16	A	1436	1366	2.44
17	A	1421	1352	16.77
18	A	1409	1340	4.37
19	A	1389	1322	8.51
20	A	1352	1286	9.29
21	A	1276	1214	1.06
22	A	1217	1158	4.72
23	A	1189	1132	5.95
24	A	1139	1084	12.84
25	A	1060	1008	12.11
26	A	1035	985	1.15
27	A	969	922	8.24
28	A	911	867	80.11
29	A	890	847	84.58
30	A	845	804	95.61
31	A	803	764	98.17
32	A	498	474	2.50
33	A	472	449	24.38
34	A	372	353	53.89
35	A	368	351	3.37
36	A	259	246	7.73
37	A	246	234	33.60
38	A	225	214	27.99
39	A	122	116	6.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.474	1.382	-0.219
H2	-0.310	1.906	0.154
H3	1.307	1.878	0.077
N4	-2.045	-0.135	0.024
H5	-2.125	0.737	-0.485
H6	-2.185	0.068	1.008
C7	-0.739	-0.732	-0.204
H8	-0.740	-1.739	0.230
H9	-0.611	-0.849	-1.285
C10	1.766	-0.671	-0.035
H11	1.771	-1.702	0.328
H12	1.883	-0.682	-1.122
H13	2.636	-0.163	0.393
C14	0.471	0.034	0.342
H15	0.390	0.035	1.447

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0143	1.0143	2.9506	2.6912	3.2091	2.4374	3.3785	2.6995	2.4321	3.3898	2.6574	2.7269	1.4604	2.1436
H2	1.0143		1.6199	2.6824	2.2515	2.7607	2.6968	3.6713	3.1225	3.3144	4.1690	3.6247	3.6082	2.0378	2.3797
H3	1.0143	1.6199		3.9111	3.6609	4.0418	3.3287	4.1589	3.6012	2.5916	3.6180	2.8849	2.4556	2.0422	2.4721
N4	2.9506	2.6824	3.9111		1.0132	1.0144	1.4536	2.0780	2.0687	3.8486	4.1365	4.1284	4.6954	2.5419	2.8259
H5	2.6912	2.2515	3.6609	1.0132		1.6369	2.0394	2.9261	2.3344	4.1622	4.6682	4.2999	4.9243	2.8144	3.2486
H6	3.2091	2.7607	4.0418	1.0144	1.6369		2.0484	2.4408	2.9282	4.1518	4.3866	4.6525	4.8647	2.7379	2.6122
C7	2.4374	2.6968	3.3287	1.4536	2.0394	2.0484		1.0962	1.0953	2.5114	2.7433	2.7793	3.4742	1.5329	2.1422
H8	3.3785	3.6713	4.1589	2.0780	2.9261	2.4408	1.0962		1.7618	2.7367	2.5133	3.1346	3.7287	2.1498	2.4305
H9	2.6995	3.1225	3.6012	2.0687	2.3344	2.9282	1.0953	1.7618		2.6907	3.0002	2.5046	3.7179	2.1441	3.0408
C10	2.4321	3.3144	2.5916	3.8486	4.1622	4.1518	2.5114	2.7367	2.6907		1.0931	1.0935	1.0943	1.5214	2.1416
H11	3.3898	4.1690	3.6180	4.1365	4.6682	4.3866	2.7433	2.5133	3.0002	1.0931		1.7761	1.7657	2.1685	2.4854
H12	2.6574	3.6247	2.8849	4.1284	4.2999	4.6525	2.7793	3.1346	2.5046	1.0935	1.7761		1.7695	2.1568	3.0568
H13	2.7269	3.6082	2.4556	4.6954	4.9243	4.8647	3.4742	3.7287	3.7179	1.0943	1.7657	1.7695		2.1741	2.4883
C14	1.4604	2.0378	2.0422	2.5419	2.8144	2.7379	1.5329	2.1498	2.1441	1.5214	2.1685	2.1568	2.1741		1.1074
H15	2.1436	2.3797	2.4721	2.8259	3.2486	2.6122	2.1422	2.4305	3.0408	2.1416	2.4854	3.0568	2.4883	1.1074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.011	N1	C14	C10	109.287
N1	C14	H15	112.467	H2	N1	H3	105.982
H2	N1	C14	109.542	H3	N1	C14	109.911
N4	C7	H8	108.353	N4	C7	H9	107.682
N4	C7	C14	116.651	H5	N4	H6	107.671
H5	N4	C7	110.253	H6	N4	C7	110.943
C7	C14	C10	110.625	C7	C14	H15	107.362
H8	C7	H9	107.015	H8	C7	C14	108.569
H9	C7	C14	108.179	C10	C14	H15	108.080
H11	C10	H12	108.636	H11	C10	H13	107.649
H11	C10	C14	111.016	H12	C10	H13	107.965
H12	C10	C14	110.067	H13	C10	C14	111.399

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

using model chemistry: mPW1PW91/6-31G**

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
1	N	-0.631
2	H	0.242
3	H	0.256
4	N	-0.643
5	H	0.261
6	H	0.250
7	C	-0.086
8	H	0.124
9	H	0.138
10	C	-0.390
11	H	0.131
12	H	0.145
13	H	0.122
14	C	-0.012
15	H	0.092

	x	y	z	Total
	0.967	1.174	1.701	2.282
CHELPG
AIM
ESP

	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>	142.704
(<r²>)^1/2	11.946

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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