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	hartrees
Energy at 0K	-229.848991
Energy at 298.15K	-229.861497
Nuclear repulsion energy	194.619891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3439	0.11
2	A	3567	3427	0.60
3	A	3487	3350	3.37
4	A	3484	3347	1.30
5	A	3123	3000	31.96
6	A	3107	2985	33.97
7	A	3086	2965	28.06
8	A	3042	2922	40.44
9	A	3035	2916	23.26
10	A	2904	2790	88.19
11	A	1669	1603	3.48
12	A	1659	1594	52.57
13	A	1516	1457	1.98
14	A	1505	1446	3.93
15	A	1489	1431	0.31
16	A	1426	1371	4.45
17	A	1418	1363	7.71
18	A	1405	1350	6.68
19	A	1383	1329	9.76
20	A	1351	1298	12.67
21	A	1270	1220	1.02
22	A	1211	1163	4.83
23	A	1169	1124	4.16
24	A	1108	1064	10.87
25	A	1055	1013	11.21
26	A	1021	981	1.23
27	A	956	919	11.66
28	A	909	873	75.85
29	A	887	852	95.19
30	A	840	807	101.28
31	A	795	764	71.28
32	A	493	474	1.90
33	A	472	454	22.71
34	A	368	353	6.28
35	A	367	352	47.72
36	A	260	250	8.93
37	A	248	238	39.58
38	A	224	216	18.17
39	A	120	115	5.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.484	1.390	-0.221
H2	-0.305	1.916	0.147
H3	1.317	1.885	0.091
N4	-2.060	-0.135	0.027
H5	-2.139	0.747	-0.471
H6	-2.193	0.063	1.017
C7	-0.745	-0.732	-0.210
H8	-0.746	-1.742	0.219
H9	-0.623	-0.842	-1.294
C10	1.774	-0.679	-0.032
H11	1.778	-1.709	0.338
H12	1.897	-0.698	-1.120
H13	2.644	-0.168	0.396
C14	0.473	0.032	0.341
H15	0.388	0.034	1.446

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0176	1.0177	2.9774	2.7125	3.2346	2.4532	3.3943	2.7128	2.4455	3.4048	2.6765	2.7341	1.4701	2.1517
H2	1.0176		1.6233	2.7023	2.2608	2.7844	2.7082	3.6853	3.1280	3.3298	4.1852	3.6451	3.6199	2.0474	2.3892
H3	1.0177	1.6233		3.9361	3.6816	4.0616	3.3461	4.1752	3.6220	2.6075	3.6321	2.9115	2.4642	2.0516	2.4751
N4	2.9774	2.7023	3.9361		1.0167	1.0181	1.4634	2.0847	2.0765	3.8733	4.1603	4.1582	4.7191	2.5583	2.8352
H5	2.7125	2.2608	3.6816	1.0167		1.6389	2.0491	2.9350	2.3456	4.1879	4.6939	4.3354	4.9466	2.8274	3.2515
H6	3.2346	2.7844	4.0616	1.0181	1.6389		2.0573	2.4469	2.9368	4.1699	4.4011	4.6765	4.8821	2.7504	2.6167
C7	2.4532	2.7082	3.3461	1.4634	2.0491	2.0573		1.0975	1.0964	2.5266	2.7612	2.7947	3.4894	1.5405	2.1487
H8	3.3943	3.6853	4.1752	2.0847	2.9350	2.4469	1.0975		1.7653	2.7472	2.5276	3.1416	3.7422	2.1563	2.4389
H9	2.7128	3.1280	3.6220	2.0765	2.3456	2.9368	1.0964	1.7653		2.7136	3.0300	2.5294	3.7395	2.1537	3.0496
C10	2.4455	3.3298	2.6075	3.8733	4.1879	4.1699	2.5266	2.7472	2.7136		1.0948	1.0949	1.0960	1.5289	2.1484
H11	3.4048	4.1852	3.6321	4.1603	4.6939	4.4011	2.7612	2.5276	3.0300	1.0948		1.7785	1.7682	2.1759	2.4897
H12	2.6765	3.6451	2.9115	4.1582	4.3354	4.6765	2.7947	3.1416	2.5294	1.0949	1.7785		1.7717	2.1667	3.0657
H13	2.7341	3.6199	2.4642	4.7191	4.9466	4.8821	3.4894	3.7422	3.7395	1.0960	1.7682	1.7717		2.1810	2.4966
C14	1.4701	2.0474	2.0516	2.5583	2.8274	2.7504	1.5405	2.1563	2.1537	1.5289	2.1759	2.1667	2.1810		1.1086
H15	2.1517	2.3892	2.4751	2.8352	3.2515	2.6167	2.1487	2.4389	3.0496	2.1484	2.4897	3.0657	2.4966	1.1086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.122	N1	C14	C10	109.243
N1	C14	H15	112.350	H2	N1	H3	105.791
H2	N1	C14	109.421	H3	N1	C14	109.769
N4	C7	H8	108.142	N4	C7	H9	107.568
N4	C7	C14	116.764	H5	N4	H6	107.312
H5	N4	C7	110.127	H6	N4	C7	110.733
C7	C14	C10	110.803	C7	C14	H15	107.288
H8	C7	H9	107.151	H8	C7	C14	108.486
H9	C7	C14	108.346	C10	C14	H15	108.030
H11	C10	H12	108.624	H11	C10	H13	107.633
H11	C10	C14	110.978	H12	C10	H13	107.936
H12	C10	C14	110.241	H13	C10	C14	111.316

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

using model chemistry: B3LYP/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	-0.596
2	H	0.220
3	H	0.234
4	N	-0.605
5	H	0.240
6	H	0.230
7	C	-0.031
8	H	0.093
9	H	0.108
10	C	-0.313
11	H	0.102
12	H	0.118
13	H	0.093
14	C	0.048
15	H	0.057

	x	y	z	Total
	0.938	1.135	1.680	2.234
CHELPG
AIM
ESP

	x	y	z
x	7.779	-0.237	-0.113
y	-0.237	7.206	-0.074
z	-0.113	-0.074	6.256

<r²>	144.301
(<r²>)^1/2	12.013

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

using model chemistry: B3LYP/6-31G**

States and conformations

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