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	hartrees
Energy at 0K	-229.516251
Energy at 298.15K	-229.528629
Nuclear repulsion energy	194.018816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3415	0.76
2	A	3453	3403	1.27
3	A	3367	3318	8.29
4	A	3365	3317	2.40
5	A	3067	3023	26.24
6	A	3050	3007	30.10
7	A	3025	2982	27.63
8	A	2980	2938	33.85
9	A	2972	2929	29.56
10	A	2828	2788	92.80
11	A	1649	1626	1.32
12	A	1637	1613	55.35
13	A	1483	1462	3.02
14	A	1471	1450	4.89
15	A	1450	1429	0.74
16	A	1387	1367	6.03
17	A	1378	1359	8.52
18	A	1371	1351	1.71
19	A	1346	1327	13.13
20	A	1312	1293	11.79
21	A	1244	1226	1.61
22	A	1185	1168	4.62
23	A	1145	1129	3.49
24	A	1097	1081	7.34
25	A	1033	1018	12.95
26	A	1005	991	1.43
27	A	944	930	18.91
28	A	901	888	120.81
29	A	875	863	74.34
30	A	827	815	81.91
31	A	786	775	48.41
32	A	483	476	4.46
33	A	461	455	24.28
34	A	368	363	53.33
35	A	356	351	1.11
36	A	251	247	5.04
37	A	243	240	48.51
38	A	219	215	16.34
39	A	117	116	6.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.475	1.392	-0.226
H2	-0.322	1.910	0.166
H3	1.310	1.894	0.101
N4	-2.065	-0.139	0.021
H5	-2.120	0.755	-0.481
H6	-2.187	0.077	1.019
C7	-0.744	-0.738	-0.203
H8	-0.747	-1.753	0.238
H9	-0.617	-0.857	-1.295
C10	1.780	-0.673	-0.036
H11	1.785	-1.715	0.327
H12	1.898	-0.681	-1.134
H13	2.658	-0.162	0.397
C14	0.477	0.033	0.345
H15	0.395	0.033	1.461

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0280	1.0276	2.9759	2.6844	3.2196	2.4538	3.4052	2.7182	2.4495	3.4165	2.6732	2.7512	1.4742	2.1680
H2	1.0280		1.6329	2.6938	2.2328	2.7507	2.7061	3.6875	3.1420	3.3356	4.1955	3.6509	3.6368	2.0475	2.3905
H3	1.0276	1.6329		3.9405	3.6607	4.0461	3.3520	4.1887	3.6366	2.6129	3.6468	2.9157	2.4764	2.0536	2.4800
N4	2.9759	2.6938	3.9405		1.0268	1.0282	1.4676	2.0945	2.0845	3.8820	4.1714	4.1638	4.7382	2.5678	2.8553
H5	2.6844	2.2328	3.6607	1.0268		1.6476	2.0492	2.9479	2.3496	4.1768	4.6910	4.3172	4.9443	2.8191	3.2585
H6	3.2196	2.7507	4.0461	1.0282	1.6476		2.0588	2.4552	2.9481	4.1724	4.4119	4.6796	4.8906	2.7475	2.6193
C7	2.4538	2.7061	3.3520	1.4676	2.0492	2.0588		1.1066	1.1056	2.5302	2.7628	2.8022	3.5026	1.5441	2.1588
H8	3.4052	3.6875	4.1887	2.0945	2.9479	2.4552	1.1066		1.7807	2.7616	2.5342	3.1671	3.7619	2.1670	2.4467
H9	2.7182	3.1420	3.6366	2.0845	2.3496	2.9481	1.1056	1.7807		2.7130	3.0226	2.5264	3.7512	2.1625	3.0676
C10	2.4495	3.3356	2.6129	3.8820	4.1768	4.1724	2.5302	2.7616	2.7130		1.1036	1.1038	1.1049	1.5304	2.1585
H11	3.4165	4.1955	3.6468	4.1714	4.6910	4.4119	2.7628	2.5342	3.0226	1.1036		1.7931	1.7828	2.1834	2.5049
H12	2.6732	3.6509	2.9157	4.1638	4.3172	4.6796	2.8022	3.1671	2.5264	1.1038	1.7931		1.7864	2.1724	3.0830
H13	2.7512	3.6368	2.4764	4.7382	4.9443	4.8906	3.5026	3.7619	3.7512	1.1049	1.7828	1.7864		2.1911	2.5088
C14	1.4742	2.0475	2.0536	2.5678	2.8191	2.7475	1.5441	2.1670	2.1625	1.5304	2.1834	2.1724	2.1911		1.1189
H15	2.1680	2.3905	2.4800	2.8553	3.2585	2.6193	2.1588	2.4467	3.0676	2.1585	2.5049	3.0830	2.5088	1.1189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.754	N1	C14	C10	109.215
N1	C14	H15	112.740	H2	N1	H3	105.192
H2	N1	C14	108.509	H3	N1	C14	109.034
N4	C7	H8	108.095	N4	C7	H9	107.372
N4	C7	C14	116.972	H5	N4	H6	106.593
H5	N4	C7	109.202	H6	N4	C7	109.913
C7	C14	C10	110.761	C7	C14	H15	107.243
H8	C7	H9	107.206	H8	C7	C14	108.547
H9	C7	C14	108.257	C10	C14	H15	108.126
H11	C10	H12	108.645	H11	C10	H13	107.659
H11	C10	C14	110.943	H12	C10	H13	107.950
H12	C10	C14	110.060	H13	C10	C14	111.473

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

using model chemistry: PBEPBE/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	-0.696
2	H	0.279
3	H	0.296
4	N	-0.695
5	H	0.301
6	H	0.290
7	C	-0.168
8	H	0.147
9	H	0.160
10	C	-0.485
11	H	0.158
12	H	0.171
13	H	0.150
14	C	-0.016
15	H	0.109

	x	y	z	Total
	0.969	1.190	1.735	2.316
CHELPG
AIM
ESP

	x	y	z
x	8.035	-0.222	-0.107
y	-0.222	7.384	-0.069
z	-0.107	-0.069	6.368

<r²>	144.762
(<r²>)^1/2	12.032

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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