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	hartrees
Energy at 0K	-228.487763
Energy at 298.15K	-228.500095
Nuclear repulsion energy	194.480120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3578	3439	0.28
2	A	3518	3382	0.84
3	A	3462	3328	0.49
4	A	3419	3287	6.00
5	A	3141	3019	26.65
6	A	3118	2997	27.54
7	A	3116	2995	19.70
8	A	3053	2935	42.00
9	A	3049	2931	17.74
10	A	2913	2800	89.52
11	A	1706	1639	3.09
12	A	1700	1634	54.60
13	A	1562	1502	6.05
14	A	1546	1486	6.65
15	A	1516	1457	2.66
16	A	1444	1388	16.41
17	A	1419	1364	4.51
18	A	1416	1361	5.01
19	A	1386	1332	7.66
20	A	1365	1312	9.04
21	A	1286	1236	1.32
22	A	1218	1171	2.75
23	A	1172	1126	0.52
24	A	1103	1060	14.84
25	A	1065	1024	4.77
26	A	1030	990	0.86
27	A	955	918	4.89
28	A	889	855	3.66
29	A	844	811	29.32
30	A	724	696	145.85
31	A	592	569	262.25
32	A	493	474	8.62
33	A	459	442	35.71
34	A	388	373	82.92
35	A	363	349	2.13
36	A	256	246	10.22
37	A	236	227	3.93
38	A	202	195	105.79
39	A	117	113	13.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.446	1.387	-0.200
H2	-0.405	1.877	0.090
H3	1.267	1.938	0.066
N4	-2.039	-0.139	0.023
H5	-2.201	0.695	-0.539
H6	-2.264	0.008	1.008
C7	-0.722	-0.749	-0.206
H8	-0.723	-1.765	0.211
H9	-0.574	-0.821	-1.289
C10	1.790	-0.649	-0.050
H11	1.812	-1.694	0.280
H12	1.872	-0.609	-1.142
H13	2.658	-0.134	0.383
C14	0.482	0.026	0.371
H15	0.406	0.003	1.478

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0240	1.0239	2.9244	2.7563	3.2720	2.4348	3.3870	2.6651	2.4446	3.4050	2.6274	2.7478	1.4766	2.1756
H2	1.0240		1.6732	2.5963	2.2402	2.7918	2.6623	3.6584	3.0357	3.3499	4.2084	3.5892	3.6766	2.0723	2.4690
H3	1.0239	1.6732		3.9042	3.7329	4.1329	3.3542	4.2062	3.5829	2.6416	3.6791	2.8826	2.5160	2.0890	2.5453
N4	2.9244	2.5963	3.9042		1.0190	1.0203	1.4687	2.0997	2.0819	3.8634	4.1609	4.1069	4.7106	2.5499	2.8478
H5	2.7563	2.2402	3.7329	1.0190		1.6934	2.0932	2.9660	2.3471	4.2394	4.7416	4.3180	5.0145	2.9107	3.3672
H6	3.2720	2.7918	4.1329	1.0203	1.6934		2.1032	2.4805	2.9701	4.2414	4.4771	4.7015	4.9641	2.8194	2.7110
C7	2.4348	2.6623	3.3542	1.4687	2.0932	2.1032		1.0982	1.0960	2.5195	2.7485	2.7609	3.4860	1.5440	2.1619
H8	3.3870	3.6584	4.2062	2.0997	2.9660	2.4805	1.0982		1.7790	2.7625	2.5373	3.1461	3.7579	2.1646	2.4506
H9	2.6651	3.0357	3.5829	2.0819	2.3471	2.9701	1.0960	1.7790		2.6750	2.9866	2.4588	3.7031	2.1422	3.0491
C10	2.4446	3.3499	2.6416	3.8634	4.2394	4.2414	2.5195	2.7625	2.6750		1.0966	1.0956	1.0976	1.5308	2.1625
H11	3.4050	4.2084	3.6791	4.1609	4.7416	4.4771	2.7485	2.5373	2.9866	1.0966		1.7899	1.7775	2.1764	2.5089
H12	2.6274	3.5892	2.8826	4.1069	4.3180	4.7015	2.7609	3.1461	2.4588	1.0956	1.7899		1.7796	2.1495	3.0635
H13	2.7478	3.6766	2.5160	4.7106	5.0145	4.9641	3.4860	3.7579	3.7031	1.0976	1.7775	1.7796		2.1820	2.5087
C14	1.4766	2.0723	2.0890	2.5499	2.9107	2.8194	1.5440	2.1646	2.1422	1.5308	2.1764	2.1495	2.1820		1.1100
H15	2.1756	2.4690	2.5453	2.8478	3.3672	2.7110	2.1619	2.4506	3.0491	2.1625	2.5089	3.0635	2.5087	1.1100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	107.400	N1	C14	C10	108.736
N1	C14	H15	113.757	H2	N1	H3	109.579
H2	N1	C14	110.624	H3	N1	C14	112.053
N4	C7	H8	108.911	N4	C7	H9	107.651
N4	C7	C14	115.617	H5	N4	H6	112.270
H5	N4	C7	113.341	H6	N4	C7	114.129
C7	C14	C10	110.044	C7	C14	H15	107.969
H8	C7	H9	108.345	H8	C7	C14	108.845
H9	C7	C14	107.252	C10	C14	H15	108.899
H11	C10	H12	109.465	H11	C10	H13	108.209
H11	C10	C14	110.771	H12	C10	H13	108.471
H12	C10	C14	108.721	H13	C10	C14	111.162

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

using model chemistry: B3PW91/3-21G

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	-0.680
2	H	0.261
3	H	0.277
4	N	-0.701
5	H	0.286
6	H	0.277
7	C	-0.220
8	H	0.207
9	H	0.229
10	C	-0.596
11	H	0.204
12	H	0.224
13	H	0.200
14	C	-0.139
15	H	0.172

	x	y	z	Total
	0.669	1.319	1.679	2.237
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>	143.629
(<r²>)^1/2	11.985

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

using model chemistry: B3PW91/3-21G

States and conformations

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