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	hartrees
Energy at 0K	-229.790023
Energy at 298.15K	-229.802554
Nuclear repulsion energy	195.390173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3443	0.15
2	A	3583	3434	0.40
3	A	3507	3361	1.91
4	A	3502	3356	0.98
5	A	3151	3020	23.51
6	A	3137	3006	28.25
7	A	3105	2975	28.66
8	A	3056	2929	36.98
9	A	3049	2922	26.39
10	A	2921	2799	88.86
11	A	1651	1583	1.36
12	A	1641	1572	49.37
13	A	1480	1418	1.87
14	A	1468	1406	6.65
15	A	1454	1394	0.38
16	A	1422	1362	0.69
17	A	1399	1340	16.08
18	A	1386	1329	4.59
19	A	1373	1316	9.92
20	A	1334	1278	10.40
21	A	1269	1216	1.24
22	A	1206	1155	4.30
23	A	1185	1136	7.48
24	A	1141	1093	12.88
25	A	1055	1011	13.70
26	A	1037	994	1.09
27	A	965	925	9.23
28	A	922	883	101.23
29	A	893	856	70.94
30	A	855	819	66.92
31	A	810	776	59.45
32	A	495	474	0.61
33	A	471	451	20.95
34	A	368	353	12.82
35	A	358	343	32.97
36	A	258	248	6.98
37	A	242	232	24.57
38	A	225	216	26.15
39	A	117	112	5.60

Atom	x (Å)	y (Å)	z (Å)
N1	0.478	1.381	-0.225
H2	-0.320	1.899	0.142
H3	1.296	1.886	0.114
N4	-2.048	-0.138	0.027
H5	-2.116	0.753	-0.463
H6	-2.168	0.070	1.018
C7	-0.741	-0.730	-0.208
H8	-0.738	-1.746	0.221
H9	-0.614	-0.843	-1.297
C10	1.765	-0.671	-0.032
H11	1.770	-1.710	0.330
H12	1.893	-0.679	-1.125
H13	2.637	-0.162	0.406
C14	0.470	0.033	0.339
H15	0.384	0.035	1.449

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0197	1.0196	2.9581	2.6789	3.2041	2.4373	3.3844	2.6993	2.4304	3.3958	2.6564	2.7286	1.4611	2.1506
H2	1.0197		1.6161	2.6740	2.2143	2.7441	2.6854	3.6698	3.1107	3.3144	4.1747	3.6264	3.6148	2.0360	2.3834
H3	1.0196	1.6161		3.9096	3.6406	4.0142	3.3306	4.1638	3.6174	2.6039	3.6331	2.9107	2.4659	2.0407	2.4574
N4	2.9581	2.6740	3.9096		1.0189	1.0202	1.4538	2.0826	2.0748	3.8505	4.1398	4.1410	4.7008	2.5430	2.8230
H5	2.6789	2.2143	3.6406	1.0189		1.6315	2.0383	2.9341	2.3451	4.1563	4.6683	4.3081	4.9178	2.8012	3.2280
H6	3.2041	2.7441	4.0142	1.0202	1.6315		2.0444	2.4446	2.9340	4.1378	4.3760	4.6523	4.8500	2.7245	2.5887
C7	2.4373	2.6854	3.3306	1.4538	2.0383	2.0444		1.1027	1.1022	2.5127	2.7484	2.7890	3.4801	1.5320	2.1441
H8	3.3844	3.6698	4.1638	2.0826	2.9341	2.4446	1.1027		1.7704	2.7358	2.5109	3.1417	3.7331	2.1537	2.4373
H9	2.6993	3.1107	3.6174	2.0748	2.3451	2.9340	1.1022	1.7704		2.6999	3.0134	2.5180	3.7329	2.1490	3.0512
C10	2.4304	3.3144	2.6039	3.8505	4.1563	4.1378	2.5127	2.7358	2.6999		1.0997	1.1003	1.1007	1.5200	2.1447
H11	3.3958	4.1747	3.6331	4.1398	4.6683	4.3760	2.7484	2.5109	3.0134	1.0997		1.7867	1.7755	2.1743	2.4937
H12	2.6564	3.6264	2.9107	4.1410	4.3081	4.6523	2.7890	3.1417	2.5180	1.1003	1.7867		1.7789	2.1618	3.0680
H13	2.7286	3.6148	2.4659	4.7008	4.9178	4.8500	3.4801	3.7331	3.7329	1.1007	1.7755	1.7789		2.1772	2.4910
C14	1.4611	2.0360	2.0407	2.5430	2.8012	2.7245	1.5320	2.1537	2.1490	1.5200	2.1743	2.1618	2.1772		1.1141
H15	2.1506	2.3834	2.4574	2.8230	3.2280	2.5887	2.1441	2.4373	3.0512	2.1447	2.4937	3.0680	2.4910	1.1141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.015	N1	C14	C10	109.206
N1	C14	H15	112.562	H2	N1	H3	104.837
H2	N1	C14	109.006	H3	N1	C14	109.407
N4	C7	H8	108.316	N4	C7	H9	107.734
N4	C7	C14	116.773	H5	N4	H6	106.275
H5	N4	C7	109.782	H6	N4	C7	110.219
C7	C14	C10	110.830	C7	C14	H15	107.194
H8	C7	H9	106.814	H8	C7	C14	108.559
H9	C7	C14	108.222	C10	C14	H15	108.031
H11	C10	H12	108.613	H11	C10	H13	107.586
H11	C10	C14	111.180	H12	C10	H13	107.842
H12	C10	C14	110.148	H13	C10	C14	111.350

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.182
2	H	0.067
3	H	0.084
4	N	-0.220
5	H	0.088
6	H	0.082
7	C	0.064
8	H	0.033
9	H	0.040
10	C	-0.033
11	H	0.038
12	H	0.047
13	H	0.032
14	C	-0.139
15	H	-0.000

	x	y	z	Total
	0.794	1.133	1.585	2.104
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>	142.894
(<r²>)^1/2	11.954

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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