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	hartrees
Energy at 0K	-229.624640
Energy at 298.15K	-229.636923
HF Energy	-229.624640
Nuclear repulsion energy	194.409298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3453	0.18
2	A	3482	3440	0.52
3	A	3406	3365	2.35
4	A	3405	3363	1.96
5	A	3043	3007	25.15
6	A	3031	2994	28.32
7	A	3000	2964	24.60
8	A	2964	2928	33.25
9	A	2953	2918	29.25
10	A	2830	2796	79.34
11	A	1600	1581	3.71
12	A	1593	1573	52.02
13	A	1448	1430	3.74
14	A	1437	1420	6.40
15	A	1419	1402	0.90
16	A	1358	1342	3.98
17	A	1352	1335	10.84
18	A	1346	1329	1.81
19	A	1320	1304	11.70
20	A	1294	1278	6.53
21	A	1224	1209	1.07
22	A	1162	1148	2.37
23	A	1132	1118	3.89
24	A	1080	1067	13.98
25	A	1017	1004	8.93
26	A	991	979	0.93
27	A	925	914	6.98
28	A	867	856	49.09
29	A	849	838	66.23
30	A	795	786	97.50
31	A	759	750	100.06
32	A	479	473	0.78
33	A	454	449	19.94
34	A	355	351	4.76
35	A	336	332	41.42
36	A	249	246	10.04
37	A	228	226	28.43
38	A	211	209	13.87
39	A	119	118	3.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.506	1.394	-0.219
H2	-0.268	1.946	0.156
H3	1.359	1.874	0.075
N4	-2.069	-0.130	0.029
H5	-2.157	0.763	-0.458
H6	-2.212	0.048	1.026
C7	-0.750	-0.722	-0.217
H8	-0.752	-1.742	0.199
H9	-0.626	-0.818	-1.307
C10	1.765	-0.695	-0.028
H11	1.755	-1.730	0.340
H12	1.890	-0.712	-1.120
H13	2.644	-0.195	0.407
C14	0.473	0.031	0.340
H15	0.382	0.034	1.448

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0224	1.0223	3.0026	2.7476	3.2783	2.4602	3.4047	2.7122	2.4466	3.4106	2.6761	2.7362	1.4738	2.1551
H2	1.0224		1.6311	2.7509	2.3117	2.8520	2.7361	3.7197	3.1473	3.3384	4.2001	3.6540	3.6232	2.0619	2.3973
H3	1.0223	1.6311		3.9713	3.7262	4.1216	3.3572	4.1891	3.6190	2.6031	3.6356	2.8981	2.4581	2.0625	2.4948
N4	3.0026	2.7509	3.9713		1.0210	1.0224	1.4667	2.0885	2.0837	3.8765	4.1569	4.1636	4.7284	2.5658	2.8369
H5	2.7476	2.3117	3.7262	1.0210		1.6476	2.0600	2.9465	2.3592	4.2072	4.7073	4.3586	4.9716	2.8443	3.2577
H6	3.2783	2.8520	4.1216	1.0224	1.6476		2.0676	2.4534	2.9510	4.1813	4.4009	4.6915	4.9010	2.7709	2.6280
C7	2.4602	2.7361	3.3572	1.4667	2.0600	2.0676		1.1021	1.1014	2.5226	2.7569	2.7902	3.4903	1.5396	2.1507
H8	3.4047	3.7197	4.1891	2.0885	2.9465	2.4534	1.1021		1.7721	2.7363	2.5109	3.1280	3.7374	2.1592	2.4497
H9	2.7122	3.1473	3.6190	2.0837	2.3592	2.9510	1.1014	1.7721		2.7148	3.0355	2.5252	3.7438	2.1538	3.0552
C10	2.4466	3.3384	2.6031	3.8765	4.2072	4.1813	2.5226	2.7363	2.7148		1.0989	1.0994	1.1000	1.5274	2.1508
H11	3.4106	4.2001	3.6356	4.1569	4.7073	4.4009	2.7569	2.5109	3.0355	1.0989		1.7855	1.7752	2.1781	2.4953
H12	2.6761	3.6540	2.8981	4.1636	4.3586	4.6915	2.7902	3.1280	2.5252	1.0994	1.7855		1.7795	2.1660	3.0706
H13	2.7362	3.6232	2.4581	4.7284	4.9716	4.9010	3.4903	3.7374	3.7438	1.1000	1.7752	1.7795		2.1838	2.5006
C14	1.4738	2.0619	2.0625	2.5658	2.8443	2.7709	1.5396	2.1592	2.1538	1.5274	2.1781	2.1660	2.1838		1.1123
H15	2.1551	2.3973	2.4948	2.8369	3.2577	2.6280	2.1507	2.4497	3.0552	2.1508	2.4953	3.0706	2.5006	1.1123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.439	N1	C14	C10	109.203
N1	C14	H15	112.129	H2	N1	H3	105.829
H2	N1	C14	110.068	H3	N1	C14	110.127
N4	C7	H8	107.942	N4	C7	H9	107.611
N4	C7	C14	117.161	H5	N4	H6	107.471
H5	N4	C7	110.518	H6	N4	C7	111.078
C7	C14	C10	110.670	C7	C14	H15	107.289
H8	C7	H9	107.070	H8	C7	C14	108.507
H9	C7	C14	108.130	C10	C14	H15	108.098
H11	C10	H12	108.630	H11	C10	H13	107.664
H11	C10	C14	111.009	H12	C10	H13	108.013
H12	C10	C14	110.024	H13	C10	C14	111.392

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.354
2	H	0.113
3	H	0.132
4	N	-0.336
5	H	0.134
6	H	0.129
7	C	-0.049
8	H	0.061
9	H	0.063
10	C	-0.271
11	H	0.071
12	H	0.084
13	H	0.068
14	C	0.111
15	H	0.044

	x	y	z	Total
	0.844	0.985	1.576	2.041
CHELPG
AIM
ESP

	x	y	z
x	9.663	-0.180	-0.052
y	-0.180	8.822	0.015
z	-0.052	0.015	7.773

<r²>	145.082
(<r²>)^1/2	12.045

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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