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	hartrees
Energy at 0K	-229.859409
Energy at 298.15K	-229.871904
HF Energy	-229.859409
Nuclear repulsion energy	195.615153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3469	2.20
2	A	3616	3459	1.73
3	A	3539	3386	0.88
4	A	3537	3384	0.74
5	A	3131	2995	29.28
6	A	3120	2985	31.14
7	A	3097	2963	25.30
8	A	3052	2919	49.78
9	A	3048	2915	10.59
10	A	2946	2818	70.64
11	A	1662	1590	6.77
12	A	1654	1582	59.34
13	A	1509	1444	4.51
14	A	1494	1429	6.83
15	A	1485	1421	0.63
16	A	1429	1367	0.40
17	A	1416	1354	15.17
18	A	1397	1336	2.92
19	A	1375	1315	13.13
20	A	1348	1290	4.75
21	A	1270	1215	1.24
22	A	1210	1157	2.41
23	A	1184	1132	5.44
24	A	1128	1079	20.81
25	A	1058	1012	7.30
26	A	1027	982	1.20
27	A	961	919	4.00
28	A	897	858	13.82
29	A	878	840	86.59
30	A	827	791	92.15
31	A	784	750	116.36
32	A	499	478	0.87
33	A	475	454	18.32
34	A	375	358	1.40
35	A	344	329	45.01
36	A	264	253	8.34
37	A	233	223	25.72
38	A	206	197	18.65
39	A	122	117	4.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.508	1.389	-0.218
H2	-0.252	1.946	0.154
H3	1.360	1.858	0.064
N4	-2.055	-0.126	0.031
H5	-2.152	0.753	-0.460
H6	-2.193	0.057	1.018
C7	-0.747	-0.720	-0.218
H8	-0.751	-1.727	0.204
H9	-0.626	-0.822	-1.298
C10	1.752	-0.697	-0.026
H11	1.735	-1.722	0.344
H12	1.878	-0.718	-1.109
H13	2.622	-0.202	0.407
C14	0.467	0.032	0.335
H15	0.377	0.045	1.433

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0125	1.0125	2.9880	2.7456	3.2549	2.4534	3.3873	2.7094	2.4360	3.3912	2.6665	2.7184	1.4660	2.1321
H2	1.0125		1.6164	2.7499	2.3264	2.8431	2.7364	3.7073	3.1481	3.3210	4.1756	3.6368	3.5963	2.0526	2.3751
H3	1.0125	1.6164		3.9500	3.7188	4.0959	3.3407	4.1631	3.6028	2.5863	3.6108	2.8775	2.4399	2.0508	2.4752
N4	2.9880	2.7499	3.9500		1.0113	1.0127	1.4586	2.0724	2.0727	3.8500	4.1242	4.1376	4.6932	2.5459	2.8122
H5	2.7456	2.3264	3.7188	1.0113		1.6341	2.0495	2.9245	2.3475	4.1864	4.6771	4.3382	4.9450	2.8306	3.2367
H6	3.2549	2.8431	4.0959	1.0127	1.6341		2.0544	2.4338	2.9312	4.1490	4.3636	4.6574	4.8601	2.7462	2.6027
C7	2.4534	2.7364	3.3407	1.4586	2.0495	2.0544		1.0924	1.0920	2.5056	2.7343	2.7714	3.4650	1.5310	2.1380
H8	3.3873	3.7073	4.1631	2.0724	2.9245	2.4338	1.0924		1.7582	2.7162	2.4895	3.1069	3.7077	2.1440	2.4341
H9	2.7094	3.1481	3.6028	2.0727	2.3475	2.9312	1.0920	1.7582		2.6992	3.0130	2.5125	3.7204	2.1429	3.0356
C10	2.4360	3.3210	2.5863	3.8500	4.1864	4.1490	2.5056	2.7162	2.6992		1.0903	1.0908	1.0912	1.5202	2.1375
H11	3.3912	4.1756	3.6108	4.1242	4.6771	4.3636	2.7343	2.4895	3.0130	1.0903		1.7724	1.7619	2.1640	2.4806
H12	2.6665	3.6368	2.8775	4.1376	4.3382	4.6574	2.7714	3.1069	2.5125	1.0908	1.7724		1.7666	2.1536	3.0491
H13	2.7184	3.5963	2.4399	4.6932	4.9450	4.8601	3.4650	3.7077	3.7204	1.0912	1.7619	1.7666		2.1685	2.4807
C14	1.4660	2.0526	2.0508	2.5459	2.8306	2.7462	1.5310	2.1440	2.1429	1.5202	2.1640	2.1536	2.1685		1.1011
H15	2.1321	2.3751	2.4752	2.8122	3.2367	2.6027	2.1380	2.4341	3.0356	2.1375	2.4806	3.0491	2.4807	1.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.877	N1	C14	C10	109.311
N1	C14	H15	111.515	H2	N1	H3	105.924
H2	N1	C14	110.481	H3	N1	C14	110.327
N4	C7	H8	107.799	N4	C7	H9	107.848
N4	C7	C14	116.750	H5	N4	H6	107.679
H5	N4	C7	110.857	H6	N4	C7	111.187
C7	C14	C10	110.407	C7	C14	H15	107.509
H8	C7	H9	107.200	H8	C7	C14	108.461
H9	C7	C14	108.407	C10	C14	H15	108.198
H11	C10	H12	108.701	H11	C10	H13	107.736
H11	C10	C14	110.912	H12	C10	H13	108.116
H12	C10	C14	110.057	H13	C10	C14	111.222

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.563
2	H	0.044
3	H	0.034
4	N	-0.513
5	H	0.043
6	H	0.033
7	C	-0.322
8	H	0.258
9	H	0.266
10	C	-1.144
11	H	0.282
12	H	0.264
13	H	0.246
14	C	0.789
15	H	0.283

	x	y	z	Total
	1.006	0.905	1.651	2.134
CHELPG
AIM
ESP

	x	y	z
x	9.551	-0.100	-0.031
y	-0.100	8.729	0.009
z	-0.031	0.009	7.968

<r²>	143.505
(<r²>)^1/2	11.979

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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