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	hartrees
Energy at 0K	-42.626283
Energy at 298.15K	-42.638628
Nuclear repulsion energy	113.037496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3574	3.32
2	A	3709	3551	6.36
3	A	3598	3445	0.34
4	A	3566	3414	11.61
5	A	3165	3030	59.73
6	A	3148	3014	63.97
7	A	3131	2998	39.80
8	A	3056	2926	40.43
9	A	3001	2874	116.56
10	A	2930	2805	134.07
11	A	1677	1606	45.93
12	A	1650	1580	67.81
13	A	1506	1442	6.33
14	A	1497	1434	10.73
15	A	1491	1427	1.19
16	A	1428	1367	1.54
17	A	1413	1353	25.84
18	A	1385	1327	23.36
19	A	1367	1309	5.13
20	A	1309	1253	8.45
21	A	1261	1207	0.90
22	A	1208	1157	13.98
23	A	1179	1129	7.20
24	A	1125	1077	27.21
25	A	1047	1003	7.36
26	A	1020	977	6.82
27	A	964	923	2.85
28	A	910	872	7.80
29	A	850	814	7.10
30	A	707	677	235.04
31	A	625	598	291.96
32	A	499	477	29.65
33	A	460	440	5.89
34	A	387	370	44.65
35	A	329	315	29.53
36	A	258	247	3.71
37	A	229	219	11.72
38	A	221	211	6.93
39	A	146	140	2.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.463	1.397	-0.206
H2	-0.479	1.789	-0.199
H3	1.180	2.031	0.137
N4	-1.983	-0.032	0.098
H5	-2.744	-0.148	-0.565
H6	-2.281	-0.125	1.065
C7	-0.722	-0.718	-0.242
H8	-0.691	-1.777	0.091
H9	-0.612	-0.705	-1.339
C10	1.808	-0.671	-0.028
H11	1.836	-1.702	0.367
H12	1.909	-0.703	-1.124
H13	2.678	-0.129	0.378
C14	0.491	0.037	0.350
H15	0.388	0.022	1.461

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0202	1.0171	2.8484	3.5773	3.3856	2.4250	3.3904	2.6187	2.4738	3.4377	2.7104	2.7530	1.4696	2.1625
H2	1.0202		1.7106	2.3801	3.0026	2.9175	2.5198	3.5844	2.7455	3.3636	4.2270	3.5736	3.7393	2.0767	2.5756
H3	1.0171	1.7106		3.7764	4.5431	4.1825	3.3648	4.2431	3.5883	2.7787	3.7965	3.0976	2.6391	2.1203	2.5329
N4	2.8484	2.3801	3.7764		1.0155	1.0171	1.4747	2.1711	2.0960	3.8459	4.1761	4.1335	4.6702	2.4871	2.7358
H5	3.5773	3.0026	4.5431	1.0155		1.6945	2.1248	2.7012	2.3348	4.6127	4.9246	4.7187	5.5032	3.3663	3.7342
H6	3.3856	2.9175	4.1825	1.0171	1.6945		2.1193	2.4911	2.9833	4.2675	4.4632	4.7628	5.0067	2.8673	2.7029
C7	2.4250	2.5198	3.3648	1.4747	2.1248	2.1193		1.1104	1.1022	2.5395	2.8074	2.7751	3.5064	1.5468	2.1642
H8	3.3904	3.5844	4.2431	2.1711	2.7012	2.4911	1.1104		1.7889	2.7351	2.5428	3.0644	3.7617	2.1805	2.5059
H9	2.6187	2.7455	3.5883	2.0960	2.3348	2.9833	1.1022	1.7889		2.7526	3.1460	2.5302	3.7559	2.1492	3.0611
C10	2.4738	3.3636	2.7787	3.8459	4.6127	4.2675	2.5395	2.7351	2.7526		1.1040	1.1019	1.1029	1.5423	2.1707
H11	3.4377	4.2270	3.7965	4.1761	4.9246	4.4632	2.8074	2.5428	3.1460	1.1040		1.7968	1.7843	2.1983	2.5025
H12	2.7104	3.5736	3.0976	4.1335	4.7187	4.7628	2.7751	3.0644	2.5302	1.1019	1.7968		1.7830	2.1754	3.0860
H13	2.7530	3.7393	2.6391	4.6702	5.5032	5.0067	3.5064	3.7617	3.7559	1.1029	1.7843	1.7830		2.1939	2.5375
C14	1.4696	2.0767	2.1203	2.4871	3.3663	2.8673	1.5468	2.1805	2.1492	1.5423	2.1983	2.1754	2.1939		1.1161
H15	2.1625	2.5756	2.5329	2.7358	3.7342	2.7029	2.1642	2.5059	3.0611	2.1707	2.5025	3.0860	2.5375	1.1161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	106.988	N1	C14	C10	110.412
N1	C14	H15	112.791	H2	N1	H3	114.207
H2	N1	C14	111.768	H3	N1	C14	115.806
N4	C7	H8	113.498	N4	C7	H9	107.982
N4	C7	C14	110.775	H5	N4	H6	112.951
H5	N4	C7	115.908	H6	N4	C7	115.297
C7	C14	C10	110.587	C7	C14	H15	107.622
H8	C7	H9	107.904	H8	C7	C14	109.188
H9	C7	C14	107.259	C10	C14	H15	108.409
H11	C10	H12	109.084	H11	C10	H13	107.906
H11	C10	C14	111.262	H12	C10	H13	107.934
H12	C10	C14	109.587	H13	C10	C14	110.980

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

using model chemistry: B1B95/CEP-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	-0.570
2	H	0.279
3	H	0.240
4	N	-0.527
5	H	0.268
6	H	0.250
7	C	-0.331
8	H	0.136
9	H	0.136
10	C	-0.447
11	H	0.124
12	H	0.145
13	H	0.147
14	C	0.036
15	H	0.117

	x	y	z	Total
	-1.073	-0.896	1.282	1.897
CHELPG
AIM
ESP

	x	y	z
x	7.594	-0.139	0.149
y	-0.139	6.479	-0.125
z	0.149	-0.125	5.892

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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