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	hartrees
Energy at 0K	-229.726015
Energy at 298.15K	-229.738450
Nuclear repulsion energy	195.971396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3611	3458	0.36
2	A	3603	3451	0.31
3	A	3523	3374	0.82
4	A	3518	3369	0.44
5	A	3142	3009	23.97
6	A	3127	2995	27.85
7	A	3096	2965	27.07
8	A	3050	2921	29.41
9	A	3042	2913	29.50
10	A	2924	2801	75.47
11	A	1657	1586	2.01
12	A	1643	1574	55.64
13	A	1495	1431	1.94
14	A	1482	1419	4.59
15	A	1467	1405	0.41
16	A	1413	1353	0.86
17	A	1398	1339	15.29
18	A	1388	1329	2.75
19	A	1370	1312	9.36
20	A	1333	1277	10.56
21	A	1260	1207	1.07
22	A	1203	1152	3.74
23	A	1177	1127	6.27
24	A	1130	1082	11.76
25	A	1043	999	10.03
26	A	1027	983	1.33
27	A	959	919	9.11
28	A	905	867	89.23
29	A	878	841	62.36
30	A	838	803	80.83
31	A	794	760	80.52
32	A	488	467	1.47
33	A	457	438	18.75
34	A	360	345	29.49
35	A	354	339	21.11
36	A	255	244	6.17
37	A	234	224	32.69
38	A	218	209	14.91
39	A	117	112	6.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.459	1.380	-0.220
H2	-0.321	1.899	0.166
H3	1.293	1.878	0.068
N4	-2.039	-0.138	0.020
H5	-2.101	0.738	-0.485
H6	-2.171	0.074	1.003
C7	-0.734	-0.739	-0.200
H8	-0.734	-1.742	0.239
H9	-0.601	-0.860	-1.280
C10	1.766	-0.662	-0.036
H11	1.776	-1.693	0.324
H12	1.881	-0.670	-1.123
H13	2.633	-0.151	0.391
C14	0.470	0.033	0.344
H15	0.390	0.037	1.447

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0136	1.0135	2.9329	2.6531	3.1810	2.4312	3.3736	2.6954	2.4303	3.3864	2.6526	2.7277	1.4597	2.1415
H2	1.0136		1.6171	2.6685	2.2229	2.7298	2.6944	3.6651	3.1276	3.3089	4.1616	3.6203	3.6022	2.0337	2.3686
H3	1.0135	1.6171		3.8949	3.6235	4.0161	3.3209	4.1530	3.5926	2.5854	3.6126	2.8738	2.4528	2.0388	2.4710
N4	2.9329	2.6685	3.8949		1.0129	1.0139	1.4535	2.0795	2.0687	3.8407	4.1302	4.1174	4.6865	2.5355	2.8222
H5	2.6531	2.2229	3.6235	1.0129		1.6303	2.0326	2.9230	2.3316	4.1367	4.6467	4.2715	4.8960	2.7919	3.2293
H6	3.1810	2.7298	4.0161	1.0139	1.6303		2.0431	2.4391	2.9241	4.1376	4.3773	4.6358	4.8481	2.7223	2.5994
C7	2.4312	2.6944	3.3209	1.4535	2.0326	2.0431		1.0955	1.0950	2.5059	2.7351	2.7734	3.4684	1.5302	2.1395
H8	3.3736	3.6651	4.1530	2.0795	2.9230	2.4391	1.0955		1.7617	2.7372	2.5115	3.1372	3.7273	2.1481	2.4269
H9	2.6954	3.1276	3.5926	2.0687	2.3316	2.9241	1.0950	1.7617		2.6812	2.9857	2.4941	3.7090	2.1413	3.0374
C10	2.4303	3.3089	2.5854	3.8407	4.1367	4.1376	2.5059	2.7372	2.6812		1.0924	1.0930	1.0935	1.5187	2.1405
H11	3.3864	4.1616	3.6126	4.1302	4.6467	4.3773	2.7351	2.5115	2.9857	1.0924		1.7749	1.7657	2.1646	2.4853
H12	2.6526	3.6203	2.8738	4.1174	4.2715	4.6358	2.7734	3.1372	2.4941	1.0930	1.7749		1.7688	2.1537	3.0544
H13	2.7277	3.6022	2.4528	4.6865	4.8960	4.8481	3.4684	3.7273	3.7090	1.0935	1.7657	1.7688		2.1713	2.4865
C14	1.4597	2.0337	2.0388	2.5355	2.7919	2.7223	1.5302	2.1481	2.1413	1.5187	2.1646	2.1537	2.1713		1.1057
H15	2.1415	2.3686	2.4710	2.8222	3.2293	2.5994	2.1395	2.4269	3.0374	2.1405	2.4853	3.0544	2.4865	1.1057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.789	N1	C14	C10	109.349
N1	C14	H15	112.453	H2	N1	H3	105.833
H2	N1	C14	109.300	H3	N1	C14	109.734
N4	C7	H8	108.515	N4	C7	H9	107.701
N4	C7	C14	116.352	H5	N4	H6	107.100
H5	N4	C7	109.701	H6	N4	C7	110.526
C7	C14	C10	110.548	C7	C14	H15	107.427
H8	C7	H9	107.076	H8	C7	C14	108.663
H9	C7	C14	108.167	C10	C14	H15	108.265
H11	C10	H12	108.617	H11	C10	H13	107.756
H11	C10	C14	110.934	H12	C10	H13	107.989
H12	C10	C14	110.032	H13	C10	C14	111.408

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.544
2	H	0.224
3	H	0.236
4	N	-0.549
5	H	0.240
6	H	0.231
7	C	-0.117
8	H	0.108
9	H	0.120
10	C	-0.400
11	H	0.125
12	H	0.136
13	H	0.117
14	C	0.012
15	H	0.061

	x	y	z	Total
	0.896	1.056	1.539	2.070
CHELPG
AIM
ESP

	x	y	z
x	7.996	-0.217	-0.105
y	-0.217	7.380	-0.038
z	-0.105	-0.038	6.424

<r²>	141.981
(<r²>)^1/2	11.916

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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