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	hartrees
Energy at 0K	-229.763109
Energy at 298.15K	-229.775226
Nuclear repulsion energy	194.140398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3575	2.96
2	A	3638	3500	0.60
3	A	3588	3452	1.02
4	A	3525	3391	2.45
5	A	3127	3008	40.85
6	A	3108	2990	39.38
7	A	3095	2977	29.89
8	A	3040	2924	42.29
9	A	3031	2915	39.27
10	A	2879	2770	116.40
11	A	1695	1631	53.27
12	A	1693	1629	22.31
13	A	1546	1488	3.77
14	A	1535	1476	5.61
15	A	1517	1459	0.88
16	A	1451	1396	10.02
17	A	1430	1375	4.05
18	A	1415	1361	19.73
19	A	1389	1336	6.50
20	A	1374	1322	10.30
21	A	1272	1223	1.17
22	A	1210	1164	2.10
23	A	1189	1144	3.86
24	A	1124	1081	39.13
25	A	1054	1014	7.36
26	A	1026	987	2.34
27	A	957	921	2.13
28	A	887	853	3.55
29	A	842	810	16.53
30	A	659	634	187.98
31	A	517	497	41.23
32	A	479	461	34.05
33	A	390	375	113.46
34	A	374	359	22.48
35	A	331	318	174.67
36	A	261	251	15.07
37	A	228	219	2.27
38	A	195	188	162.51
39	A	131	126	3.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.481	1.395	-0.178
H2	-0.374	1.905	0.021
H3	1.308	1.940	0.039
N4	-2.037	-0.122	0.043
H5	-2.325	0.642	-0.548
H6	-2.350	-0.067	1.001
C7	-0.739	-0.728	-0.220
H8	-0.734	-1.751	0.181
H9	-0.614	-0.802	-1.307
C10	1.791	-0.672	-0.042
H11	1.805	-1.706	0.323
H12	1.899	-0.680	-1.132
H13	2.662	-0.157	0.382
C14	0.485	0.027	0.350
H15	0.398	0.001	1.458

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0143	1.0140	2.9481	2.9286	3.3974	2.4493	3.3919	2.7019	2.4516	3.4093	2.6888	2.7346	1.4664	2.1512
H2	1.0143		1.6823	2.6221	2.3928	2.9589	2.6689	3.6770	3.0241	3.3660	4.2279	3.6297	3.6867	2.0904	2.5070
H3	1.0140	1.6823		3.9299	3.9024	4.2824	3.3731	4.2209	3.6087	2.6579	3.6908	2.9301	2.5190	2.1057	2.5700
N4	2.9481	2.6221	3.9299		1.0083	1.0094	1.4565	2.0907	2.0758	3.8685	4.1655	4.1454	4.7112	2.5450	2.8189
H5	2.9286	2.3928	3.9024	1.0083		1.7042	2.1216	2.9652	2.3640	4.3505	4.8305	4.4644	5.1353	3.0134	3.4424
H6	3.3974	2.9589	4.2824	1.0094	1.7042		2.1267	2.4736	2.9799	4.3131	4.5179	4.7938	5.0507	2.9102	2.7864
C7	2.4493	2.6689	3.3731	1.4565	2.1216	2.1267		1.0989	1.0965	2.5371	2.7794	2.7917	3.5007	1.5471	2.1539
H8	3.3919	3.6770	4.2209	2.0907	2.9652	2.4736	1.0989		1.7693	2.7550	2.5437	3.1313	3.7569	2.1625	2.4453
H9	2.7019	3.0241	3.6087	2.0758	2.3640	2.9799	1.0965	1.7693		2.7204	3.0541	2.5218	3.7415	2.1541	3.0515
C10	2.4516	3.3660	2.6579	3.8685	4.3505	4.3131	2.5371	2.7550	2.7204		1.0964	1.0958	1.0972	1.5328	2.1550
H11	3.4093	4.2279	3.6908	4.1655	4.8305	4.5179	2.7794	2.5437	3.0541	1.0964		1.7833	1.7714	2.1791	2.4862
H12	2.6888	3.6297	2.9301	4.1454	4.4644	4.7938	2.7917	3.1313	2.5218	1.0958	1.7833		1.7748	2.1675	3.0704
H13	2.7346	3.6867	2.5190	4.7112	5.1353	5.0507	3.5007	3.7569	3.7415	1.0972	1.7714	1.7748		2.1849	2.5116
C14	1.4664	2.0904	2.1057	2.5450	3.0134	2.9102	1.5471	2.1625	2.1541	1.5328	2.1791	2.1675	2.1849		1.1116
H15	2.1512	2.5070	2.5700	2.8189	3.4424	2.7864	2.1539	2.4453	3.0515	2.1550	2.4862	3.0704	2.5116	1.1116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.706	N1	C14	C10	109.634
N1	C14	H15	112.386	H2	N1	H3	112.073
H2	N1	C14	113.591	H3	N1	C14	114.974
N4	C7	H8	109.002	N4	C7	H9	107.971
N4	C7	C14	115.805	H5	N4	H6	115.264
H5	N4	C7	117.654	H6	N4	C7	118.048
C7	C14	C10	110.920	C7	C14	H15	107.078
H8	C7	H9	107.400	H8	C7	C14	108.435
H9	C7	C14	107.924	C10	C14	H15	108.107
H11	C10	H12	108.878	H11	C10	H13	107.710
H11	C10	C14	110.861	H12	C10	H13	108.049
H12	C10	C14	109.976	H13	C10	C14	111.274

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

using model chemistry: B3LYP/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	-0.701
2	H	0.263
3	H	0.273
4	N	-0.724
5	H	0.289
6	H	0.281
7	C	-0.074
8	H	0.124
9	H	0.141
10	C	-0.400
11	H	0.128
12	H	0.147
13	H	0.123
14	C	0.043
15	H	0.088

	x	y	z	Total
	0.274	1.105	1.487	1.872
CHELPG
AIM
ESP

	x	y	z
x	7.525	-0.256	-0.110
y	-0.256	6.877	-0.266
z	-0.110	-0.266	5.958

<r²>	145.253
(<r²>)^1/2	12.052

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

using model chemistry: B3LYP/6-31G

States and conformations

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