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	hartrees
Energy at 0K	-227.329911
Energy at 298.15K	-227.336887
HF Energy	-227.329911
Nuclear repulsion energy	154.082910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3376	1.01
2	A'	3002	2959	33.73
3	A'	2979	2936	6.90
4	A'	2274	2242	13.29
5	A'	1642	1618	24.43
6	A'	1469	1448	3.38
7	A'	1437	1416	2.81
8	A'	1358	1338	16.52
9	A'	1267	1249	1.31
10	A'	1088	1072	8.89
11	A'	958	944	59.29
12	A'	935	922	1.40
13	A'	812	801	211.56
14	A'	513	505	3.39
15	A'	368	363	6.58
16	A'	158	155	6.12
17	A"	3509	3459	0.03
18	A"	3049	3006	30.89
19	A"	3014	2971	1.35
20	A"	1369	1349	0.29
21	A"	1281	1263	0.60
22	A"	1139	1122	0.00
23	A"	954	940	0.44
24	A"	748	737	1.69
25	A"	378	372	0.03
26	A"	313	309	43.11
27	A"	96	95	1.63

Atom	x (Å)	y (Å)	z (Å)
H1	2.544	-0.063	0.818
H2	2.544	-0.063	-0.818
N3	2.228	-0.581	0.000
H4	0.471	-1.285	0.880
H5	0.471	-1.285	-0.880
C6	0.776	-0.706	0.000
H7	0.284	1.237	0.884
H8	0.284	1.237	-0.884
C9	0.000	0.648	0.000
N10	-2.593	0.263	0.000
C11	-1.448	0.466	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6359	1.0184	2.4065	2.9448	2.0513	2.6078	3.1132	2.7652	5.2121	4.1093
H2	1.6359		1.0184	2.9448	2.4065	2.0513	3.1132	2.6078	2.7652	5.2121	4.1093
N3	1.0184	1.0184		2.0870	2.0870	1.4573	2.8041	2.8041	2.5444	4.8944	3.8222
H4	2.4065	2.9448	2.0870		1.7607	1.0967	2.5286	3.0832	2.1758	3.5442	2.7430
H5	2.9448	2.4065	2.0870	1.7607		1.0967	3.0832	2.5286	2.1758	3.5442	2.7430
C6	2.0513	2.0513	1.4573	1.0967	1.0967		2.1903	2.1903	1.5607	3.5056	2.5139
H7	2.6078	3.1132	2.8041	2.5286	3.0832	2.1903		1.7676	1.0992	3.1641	2.0923
H8	3.1132	2.6078	2.8041	3.0832	2.5286	2.1903	1.7676		1.0992	3.1641	2.0923
C9	2.7652	2.7652	2.5444	2.1758	2.1758	1.5607	1.0992	1.0992		2.6220	1.4598
N10	5.2121	5.2121	4.8944	3.5442	3.5442	3.5056	3.1641	3.1641	2.6220		1.1630
C11	4.1093	4.1093	3.8222	2.7430	2.7430	2.5139	2.0923	2.0923	1.4598	1.1630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.018	H1	N3	C6	111.537
H2	N3	C6	111.537	N3	C6	H4	108.765
N3	C6	H5	108.765	N3	C6	C9	114.957
H4	C6	H5	106.514	H4	C6	C9	108.756
H5	C6	C9	108.756	C6	C9	H7	109.974
C6	C9	H8	109.974	C6	C9	C11	112.685
H7	C9	H8	107.287	H7	C9	C11	108.377
H8	C9	C11	108.377	C9	C11	N10	176.668

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)

using model chemistry: B97D3/6-311G**

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	H	0.192
2	H	0.192
3	N	-0.433
4	H	0.138
5	H	0.138
6	C	-0.114
7	H	0.144
8	H	0.144
9	C	-0.198
10	N	-0.249
11	C	0.046

	x	y	z	Total
	3.745	1.435	0.000	4.010
CHELPG
AIM
ESP

	x	y	z
x	9.456	-0.039	0.000
y	-0.039	5.645	0.000
z	0.000	0.000	5.388

<r²>	153.198
(<r²>)^1/2	12.377

All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)