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	hartrees
Energy at 0K	-42.781765
Energy at 298.15K	-42.794165
Nuclear repulsion energy	112.926476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3437	1.47
2	A	3532	3424	2.21
3	A	3456	3350	7.96
4	A	3452	3347	1.52
5	A	3090	2996	55.39
6	A	3072	2978	50.79
7	A	3064	2971	30.47
8	A	3017	2925	60.43
9	A	3008	2916	22.44
10	A	2894	2805	101.40
11	A	1697	1645	13.55
12	A	1686	1635	61.05
13	A	1510	1464	3.67
14	A	1500	1454	4.89
15	A	1480	1435	0.75
16	A	1419	1375	3.72
17	A	1409	1366	8.35
18	A	1396	1353	2.86
19	A	1369	1327	13.88
20	A	1338	1298	12.50
21	A	1259	1220	1.14
22	A	1203	1166	4.63
23	A	1151	1116	5.76
24	A	1084	1051	12.37
25	A	1045	1013	14.00
26	A	1006	975	1.57
27	A	945	916	15.47
28	A	911	883	110.35
29	A	884	857	101.51
30	A	843	818	89.53
31	A	788	763	51.70
32	A	481	466	1.71
33	A	461	447	21.99
34	A	360	349	0.99
35	A	353	342	54.68
36	A	252	245	9.08
37	A	235	228	30.17
38	A	213	206	26.78
39	A	116	112	6.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.470	1.400	-0.245
H2	-0.309	1.936	0.141
H3	1.317	1.891	0.045
N4	-2.083	-0.174	0.016
H5	-2.173	0.704	-0.494
H6	-2.218	0.031	1.007
C7	-0.743	-0.757	-0.213
H8	-0.734	-1.765	0.226
H9	-0.617	-0.874	-1.298
C10	1.788	-0.669	-0.023
H11	1.801	-1.699	0.357
H12	1.918	-0.697	-1.112
H13	2.653	-0.145	0.408
C14	0.468	0.035	0.341
H15	0.379	0.058	1.447

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0210	1.0212	3.0099	2.7441	3.2658	2.4747	3.4188	2.7314	2.4631	3.4261	2.6922	2.7527	1.4849	2.1611
H2	1.0210		1.6294	2.7593	2.3228	2.8323	2.7504	3.7263	3.1720	3.3480	4.2086	3.6693	3.6293	2.0629	2.3884
H3	1.0212	1.6294		3.9779	3.7255	4.1090	3.3652	4.1964	3.6316	2.6042	3.6364	2.8983	2.4622	2.0626	2.4916
N4	3.0099	2.7593	3.9779		1.0199	1.0215	1.4782	2.0960	2.0893	3.9020	4.1862	4.1893	4.7514	2.5792	2.8566
H5	2.7441	2.3228	3.7255	1.0199		1.6459	2.0633	2.9474	2.3576	4.2185	4.7216	4.3682	4.9821	2.8491	3.2708
H6	3.2658	2.8323	4.1090	1.0215	1.6459		2.0704	2.4579	2.9496	4.1954	4.4244	4.7045	4.9108	2.7674	2.6343
C7	2.4747	2.7504	3.3652	1.4782	2.0633	2.0704		1.1000	1.0987	2.5400	2.7727	2.8098	3.5063	1.5494	2.1634
H8	3.4188	3.7263	4.1964	2.0960	2.9474	2.4579	1.1000		1.7697	2.7611	2.5395	3.1568	3.7588	2.1676	2.4604
H9	2.7314	3.1720	3.6316	2.0893	2.3576	2.9496	1.0987	1.7697		2.7296	3.0440	2.5476	3.7593	2.1652	3.0654
C10	2.4631	3.3480	2.6042	3.9020	4.2185	4.1954	2.5400	2.7611	2.7296		1.0978	1.0978	1.0993	1.5398	2.1620
H11	3.4261	4.2086	3.6364	4.1862	4.7216	4.4244	2.7727	2.5395	3.0440	1.0978		1.7820	1.7730	2.1878	2.5099
H12	2.6922	3.6693	2.8983	4.1893	4.3682	4.7045	2.8098	3.1568	2.5476	1.0978	1.7820		1.7769	2.1797	3.0806
H13	2.7527	3.6293	2.4622	4.7514	4.9821	4.9108	3.5063	3.7588	3.7593	1.0993	1.7730	1.7769		2.1935	2.5080
C14	1.4849	2.0629	2.0626	2.5792	2.8491	2.7674	1.5494	2.1676	2.1652	1.5398	2.1878	2.1797	2.1935		1.1102
H15	2.1611	2.3884	2.4916	2.8566	3.2708	2.6343	2.1634	2.4604	3.0654	2.1620	2.5099	3.0806	2.5080	1.1102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.270	N1	C14	C10	109.030
N1	C14	H15	111.961	H2	N1	H3	105.849
H2	N1	C14	109.416	H3	N1	C14	109.386
N4	C7	H8	107.879	N4	C7	H9	107.434
N4	C7	C14	116.818	H5	N4	H6	107.465
H5	N4	C7	110.012	H6	N4	C7	110.512
C7	C14	C10	110.610	C7	C14	H15	107.718
H8	C7	H9	107.207	H8	C7	C14	108.614
H9	C7	C14	108.504	C10	C14	H15	108.249
H11	C10	H12	108.516	H11	C10	H13	107.600
H11	C10	C14	110.974	H12	C10	H13	107.953
H12	C10	C14	110.340	H13	C10	C14	111.338

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	-0.688
2	H	0.282
3	H	0.303
4	N	-0.625
5	H	0.300
6	H	0.289
7	C	-0.283
8	H	0.150
9	H	0.155
10	C	-0.587
11	H	0.161
12	H	0.170
13	H	0.159
14	C	0.100
15	H	0.116

	x	y	z	Total
	1.032	1.190	1.797	2.389
CHELPG
AIM
ESP

	x	y	z
x	8.703	-0.209	-0.062
y	-0.209	8.020	-0.053
z	-0.062	-0.053	7.145

<r²>	123.122
(<r²>)^1/2	11.096

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)