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	hartrees
Energy at 0K	-229.742141
Energy at 298.15K	-229.754561
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3473	1.61
2	A	3617	3464	1.24
3	A	3534	3385	0.91
4	A	3530	3381	1.14
5	A	3149	3016	27.06
6	A	3136	3004	30.22
7	A	3113	2982	25.78
8	A	3060	2932	50.71
9	A	3056	2927	11.88
10	A	2953	2829	75.19
11	A	1641	1572	4.95
12	A	1628	1559	59.03
13	A	1477	1415	2.63
14	A	1466	1404	6.93
15	A	1455	1393	0.70
16	A	1412	1352	1.01
17	A	1388	1330	17.48
18	A	1378	1320	3.01
19	A	1358	1301	10.93
20	A	1324	1268	6.29
21	A	1253	1200	1.10
22	A	1195	1144	1.31
23	A	1178	1129	7.05
24	A	1132	1085	19.92
25	A	1043	999	8.28
26	A	1028	985	0.95
27	A	956	916	2.87
28	A	886	848	45.23
29	A	870	834	48.23
30	A	823	788	81.69
31	A	774	742	121.42
32	A	490	469	1.47
33	A	459	440	17.44
34	A	362	347	5.31
35	A	332	318	43.52
36	A	252	241	8.09
37	A	234	224	30.81
38	A	212	203	13.04
39	A	124	119	3.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.478	1.381	-0.216
H2	-0.299	1.920	0.151
H3	1.320	1.873	0.062
N4	-2.041	-0.134	0.028
H5	-2.136	0.747	-0.464
H6	-2.190	0.047	1.015
C7	-0.737	-0.727	-0.214
H8	-0.738	-1.741	0.209
H9	-0.613	-0.828	-1.299
C10	1.760	-0.673	-0.030
H11	1.763	-1.705	0.339
H12	1.882	-0.690	-1.119
H13	2.630	-0.162	0.401
C14	0.468	0.030	0.340
H15	0.379	0.036	1.443

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0143	1.0141	2.9494	2.7010	3.2266	2.4331	3.3767	2.6908	2.4287	3.3880	2.6602	2.7190	1.4604	2.1377
H2	1.0143		1.6224	2.6957	2.2643	2.7981	2.7076	3.6872	3.1224	3.3164	4.1741	3.6307	3.6023	2.0482	2.3827
H3	1.0141	1.6224		3.9148	3.6726	4.0696	3.3269	4.1611	3.5889	2.5854	3.6154	2.8773	2.4439	2.0490	2.4833
N4	2.9494	2.6957	3.9148		1.0135	1.0145	1.4529	2.0768	2.0698	3.8402	4.1270	4.1253	4.6858	2.5338	2.8084
H5	2.7010	2.2643	3.6726	1.0135		1.6377	2.0477	2.9320	2.3448	4.1699	4.6749	4.3174	4.9283	2.8180	3.2352
H6	3.2266	2.7981	4.0696	1.0145	1.6377		2.0540	2.4400	2.9341	4.1490	4.3754	4.6560	4.8627	2.7423	2.6037
C7	2.4331	2.7076	3.3269	1.4529	2.0477	2.0540		1.0979	1.0973	2.5050	2.7404	2.7717	3.4689	1.5272	2.1385
H8	3.3767	3.6872	4.1611	2.0768	2.9320	2.4400	1.0979		1.7671	2.7274	2.5041	3.1196	3.7241	2.1466	2.4349
H9	2.6908	3.1224	3.5889	2.0698	2.3448	2.9341	1.0973	1.7671		2.6956	3.0157	2.5050	3.7212	2.1423	3.0413
C10	2.4287	3.3164	2.5854	3.8402	4.1699	4.1490	2.5050	2.7274	2.6956		1.0955	1.0962	1.0965	1.5171	2.1407
H11	3.3880	4.1741	3.6154	4.1270	4.6749	4.3754	2.7404	2.5041	3.0157	1.0955		1.7806	1.7704	2.1645	2.4828
H12	2.6602	3.6307	2.8773	4.1253	4.3174	4.6560	2.7717	3.1196	2.5050	1.0962	1.7806		1.7747	2.1556	3.0583
H13	2.7190	3.6023	2.4439	4.6858	4.9283	4.8627	3.4689	3.7241	3.7212	1.0965	1.7704	1.7747		2.1710	2.4882
C14	1.4604	2.0482	2.0490	2.5338	2.8180	2.7423	1.5272	2.1466	2.1423	1.5171	2.1645	2.1556	2.1710		1.1071
H15	2.1377	2.3827	2.4833	2.8084	3.2352	2.6037	2.1385	2.4349	3.0413	2.1407	2.4828	3.0583	2.4882	1.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.034	N1	C14	C10	109.294
N1	C14	H15	111.995	H2	N1	H3	106.230
H2	N1	C14	110.417	H3	N1	C14	110.491
N4	C7	H8	108.207	N4	C7	H9	107.693
N4	C7	C14	116.453	H5	N4	H6	107.707
H5	N4	C7	110.989	H6	N4	C7	111.465
C7	C14	C10	110.741	C7	C14	H15	107.466
H8	C7	H9	107.217	H8	C7	C14	108.602
H9	C7	C14	108.312	C10	C14	H15	108.306
H11	C10	H12	108.669	H11	C10	H13	107.733
H11	C10	C14	110.855	H12	C10	H13	108.065
H12	C10	C14	110.104	H13	C10	C14	111.314

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

using model chemistry: B1B95/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.000
2	H	-0.075
3	H	-0.077
4	N	-0.242
5	H	-0.055
6	H	-0.046
7	C	1.139
8	H	-0.306
9	H	-0.283
10	C	0.908
11	H	-0.184
12	H	-0.098
13	H	-0.228
14	C	-0.020
15	H	-0.433

	x	y	z	Total
	0.996	0.910	1.628	2.114
CHELPG
AIM
ESP

	x	y	z
x	9.690	-0.112	-0.035
y	-0.112	8.831	0.008
z	-0.035	0.008	8.003

<r²>	143.143
(<r²>)^1/2	11.964

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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