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	hartrees
Energy at 0K	-228.434296
Energy at 298.15K	-228.446597
Nuclear repulsion energy	195.273343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3432	0.53
2	A	3527	3368	0.89
3	A	3475	3318	0.36
4	A	3425	3270	5.77
5	A	3152	3010	25.42
6	A	3131	2989	26.10
7	A	3127	2986	21.42
8	A	3064	2926	42.62
9	A	3060	2922	15.51
10	A	2930	2798	85.35
11	A	1702	1625	7.11
12	A	1694	1617	52.25
13	A	1562	1491	6.15
14	A	1545	1475	6.63
15	A	1515	1446	2.56
16	A	1442	1377	16.26
17	A	1418	1354	2.67
18	A	1413	1349	7.24
19	A	1383	1321	6.65
20	A	1361	1300	9.46
21	A	1282	1224	1.39
22	A	1217	1162	2.56
23	A	1171	1118	0.52
24	A	1107	1057	15.99
25	A	1062	1014	4.70
26	A	1032	986	0.91
27	A	958	914	4.53
28	A	887	847	3.75
29	A	848	810	26.77
30	A	725	693	141.65
31	A	583	557	241.66
32	A	498	475	13.50
33	A	455	434	36.13
34	A	395	377	98.80
35	A	359	343	1.63
36	A	256	245	7.24
37	A	233	223	3.04
38	A	198	189	115.62
39	A	117	112	17.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.412	1.379	-0.198
H2	-0.455	1.840	0.085
H3	1.214	1.955	0.065
N4	-2.020	-0.145	0.017
H5	-2.183	0.671	-0.567
H6	-2.258	0.018	0.994
C7	-0.708	-0.763	-0.194
H8	-0.712	-1.772	0.235
H9	-0.551	-0.846	-1.273
C10	1.796	-0.623	-0.057
H11	1.840	-1.667	0.267
H12	1.859	-0.576	-1.148
H13	2.658	-0.095	0.364
C14	0.484	0.025	0.378
H15	0.416	0.004	1.483

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0225	1.0221	2.8775	2.7144	3.2246	2.4170	3.3723	2.6520	2.4373	3.3958	2.6112	2.7440	1.4729	2.1717
H2	1.0225		1.6732	2.5286	2.1857	2.7195	2.6307	3.6241	3.0122	3.3399	4.1956	3.5662	3.6759	2.0649	2.4668
H3	1.0221	1.6732		3.8560	3.6857	4.0825	3.3393	4.1981	3.5711	2.6456	3.6813	2.8802	2.5249	2.0872	2.5411
N4	2.8775	2.5286	3.8560		1.0168	1.0181	1.4651	2.0986	2.0770	3.8460	4.1567	4.0727	4.6905	2.5353	2.8463
H5	2.7144	2.1857	3.6857	1.0168		1.6938	2.0903	2.9619	2.3372	4.2144	4.7271	4.2693	4.9880	2.9020	3.3763
H6	3.2246	2.7195	4.0825	1.0181	1.6938		2.1024	2.4834	2.9660	4.2360	4.4896	4.6781	4.9567	2.8097	2.7175
C7	2.4170	2.6307	3.3393	1.4651	2.0903	2.1024		1.0958	1.0939	2.5118	2.7432	2.7451	3.4768	1.5395	2.1595
H8	3.3723	3.6241	4.1981	2.0986	2.9619	2.4834	1.0958		1.7765	2.7734	2.5542	3.1540	3.7658	2.1627	2.4453
H9	2.6520	3.0122	3.5711	2.0770	2.3372	2.9660	1.0939	1.7765		2.6525	2.9607	2.4282	3.6797	2.1349	3.0419
C10	2.4373	3.3399	2.6456	3.8460	4.2144	4.2360	2.5118	2.7734	2.6525		1.0943	1.0934	1.0950	1.5265	2.1610
H11	3.3958	4.1956	3.6813	4.1567	4.7271	4.4896	2.7432	2.5542	2.9607	1.0943		1.7868	1.7746	2.1712	2.5095
H12	2.6112	3.5662	2.8802	4.0727	4.2693	4.6781	2.7451	3.1540	2.4282	1.0934	1.7868		1.7762	2.1404	3.0564
H13	2.7440	3.6759	2.5249	4.6905	4.9880	4.9567	3.4768	3.7658	3.6797	1.0950	1.7746	1.7762		2.1771	2.5080
C14	1.4729	2.0649	2.0872	2.5353	2.9020	2.8097	1.5395	2.1627	2.1349	1.5265	2.1712	2.1404	2.1771		1.1071
H15	2.1717	2.4668	2.5411	2.8463	3.3763	2.7175	2.1595	2.4453	3.0419	2.1610	2.5095	3.0564	2.5080	1.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	106.686	N1	C14	C10	108.686
N1	C14	H15	113.900	H2	N1	H3	109.839
H2	N1	C14	110.373	H3	N1	C14	112.293
N4	C7	H8	109.225	N4	C7	H9	107.638
N4	C7	C14	115.064	H5	N4	H6	112.689
H5	N4	C7	113.522	H6	N4	C7	114.501
C7	C14	C10	110.013	C7	C14	H15	108.250
H8	C7	H9	108.456	H8	C7	C14	109.146
H9	C7	C14	107.112	C10	C14	H15	109.250
H11	C10	H12	109.523	H11	C10	H13	108.304
H11	C10	C14	110.799	H12	C10	H13	108.513
H12	C10	C14	108.439	H13	C10	C14	111.225

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

using model chemistry: B1B95/3-21G*

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	-0.673
2	H	0.256
3	H	0.274
4	N	-0.696
5	H	0.284
6	H	0.275
7	C	-0.210
8	H	0.203
9	H	0.225
10	C	-0.579
11	H	0.200
12	H	0.220
13	H	0.197
14	C	-0.145
15	H	0.170

	x	y	z	Total
	0.616	1.298	1.633	2.175
CHELPG
AIM
ESP

	x	y	z
x	7.081	-0.286	-0.120
y	-0.286	6.515	-0.214
z	-0.120	-0.214	5.613

<r²>	142.265
(<r²>)^1/2	11.927

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

using model chemistry: B1B95/3-21G*

States and conformations

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