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	hartrees
Energy at 0K	-229.533239
Energy at 298.15K	-229.545601
Nuclear repulsion energy	193.921746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3445	3425	0.47
2	A	3436	3416	0.84
3	A	3360	3341	6.98
4	A	3356	3336	4.03
5	A	3057	3039	22.82
6	A	3042	3024	27.92
7	A	3005	2988	28.60
8	A	2965	2947	31.53
9	A	2951	2934	33.95
10	A	2810	2793	95.12
11	A	1592	1583	0.68
12	A	1580	1571	41.94
13	A	1423	1415	1.77
14	A	1410	1402	5.72
15	A	1394	1386	0.41
16	A	1358	1350	1.08
17	A	1344	1336	6.71
18	A	1333	1325	9.18
19	A	1316	1308	11.74
20	A	1282	1275	11.09
21	A	1225	1218	1.80
22	A	1161	1155	3.19
23	A	1135	1128	4.55
24	A	1095	1089	8.81
25	A	1018	1012	13.06
26	A	1000	994	1.03
27	A	934	928	15.62
28	A	894	889	101.37
29	A	862	857	63.61
30	A	822	817	65.96
31	A	781	777	45.62
32	A	479	476	0.90
33	A	458	456	20.59
34	A	360	358	26.64
35	A	350	348	15.65
36	A	251	249	5.62
37	A	238	237	35.44
38	A	219	218	14.97
39	A	113	112	5.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.479	1.390	-0.231
H2	-0.336	1.899	0.143
H3	1.291	1.906	0.140
N4	-2.065	-0.142	0.025
H5	-2.119	0.765	-0.461
H6	-2.173	0.077	1.028
C7	-0.745	-0.734	-0.208
H8	-0.741	-1.759	0.226
H9	-0.617	-0.847	-1.307
C10	1.779	-0.673	-0.033
H11	1.784	-1.722	0.325
H12	1.908	-0.674	-1.135
H13	2.659	-0.163	0.411
C14	0.476	0.033	0.342
H15	0.388	0.030	1.464

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0317	1.0309	2.9816	2.6821	3.2163	2.4522	3.4080	2.7136	2.4459	3.4200	2.6679	2.7525	1.4731	2.1752
H2	1.0317		1.6274	2.6780	2.1972	2.7347	2.6883	3.6816	3.1181	3.3347	4.2004	3.6456	3.6468	2.0451	2.4012
H3	1.0309	1.6274		3.9339	3.6455	4.0167	3.3526	4.1918	3.6488	2.6304	3.6665	2.9432	2.4957	2.0529	2.4679
N4	2.9816	2.6780	3.9339		1.0306	1.0320	1.4659	2.0995	2.0907	3.8812	4.1716	4.1737	4.7404	2.5671	2.8491
H5	2.6821	2.1972	3.6455	1.0306		1.6415	2.0490	2.9561	2.3600	4.1761	4.6937	4.3289	4.9446	2.8129	3.2446
H6	3.2163	2.7347	4.0167	1.0320	1.6415		2.0553	2.4623	2.9542	4.1596	4.4026	4.6795	4.8770	2.7363	2.5977
C7	2.4522	2.6883	3.3526	1.4659	2.0490	2.0553		1.1125	1.1121	2.5306	2.7666	2.8113	3.5069	1.5436	2.1592
H8	3.4080	3.6816	4.1918	2.0995	2.9561	2.4623	1.1125		1.7876	2.7563	2.5270	3.1700	3.7607	2.1694	2.4509
H9	2.7136	3.1181	3.6488	2.0907	2.3600	2.9542	1.1121	1.7876		2.7187	3.0316	2.5367	3.7617	2.1653	3.0749
C10	2.4459	3.3347	2.6304	3.8812	4.1761	4.1596	2.5306	2.7563	2.7187		1.1090	1.1097	1.1100	1.5287	2.1609
H11	3.4200	4.2004	3.6665	4.1716	4.6937	4.4026	2.7666	2.5270	3.0316	1.1090		1.8021	1.7901	2.1890	2.5129
H12	2.6679	3.6456	2.9432	4.1737	4.3289	4.6795	2.8113	3.1700	2.5367	1.1097	1.8021		1.7933	2.1758	3.0922
H13	2.7525	3.6468	2.4957	4.7404	4.9446	4.8770	3.5069	3.7607	3.7617	1.1100	1.7901	1.7933		2.1931	2.5108
C14	1.4731	2.0451	2.0529	2.5671	2.8129	2.7363	1.5436	2.1694	2.1653	1.5287	2.1890	2.1758	2.1931		1.1250
H15	2.1752	2.4012	2.4679	2.8491	3.2446	2.5977	2.1592	2.4509	3.0749	2.1609	2.5129	3.0922	2.5108	1.1250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.734	N1	C14	C10	109.128
N1	C14	H15	113.017	H2	N1	H3	104.178
H2	N1	C14	108.172	H3	N1	C14	108.850
N4	C7	H8	108.248	N4	C7	H9	107.592
N4	C7	C14	117.056	H5	N4	H6	105.462
H5	N4	C7	109.076	H6	N4	C7	109.510
C7	C14	C10	110.916	C7	C14	H15	106.975
H8	C7	H9	106.941	H8	C7	C14	108.435
H9	C7	C14	108.143	C10	C14	H15	108.073
H11	C10	H12	108.641	H11	C10	H13	107.553
H11	C10	C14	111.184	H12	C10	H13	107.789
H12	C10	C14	110.102	H13	C10	C14	111.449

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.141
2	H	0.052
3	H	0.074
4	N	-0.173
5	H	0.077
6	H	0.072
7	C	0.055
8	H	0.020
9	H	0.027
10	C	-0.007
11	H	0.026
12	H	0.035
13	H	0.020
14	C	-0.121
15	H	-0.017

	x	y	z	Total
	0.711	1.136	1.531	2.035
CHELPG
AIM
ESP

	x	y	z
x	8.552	-0.244	-0.083
y	-0.244	7.919	0.038
z	-0.083	0.038	6.856

<r²>	144.830
(<r²>)^1/2	12.035

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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