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	hartrees
Energy at 0K	-227.428282
Energy at 298.15K	-227.435349
Nuclear repulsion energy	154.490378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3371	0.21
2	A'	3055	2948	26.33
3	A'	3035	2929	3.51
4	A'	2359	2277	11.90
5	A'	1666	1608	21.22
6	A'	1494	1442	2.76
7	A'	1465	1414	2.30
8	A'	1389	1340	15.12
9	A'	1296	1251	2.71
10	A'	1117	1078	9.23
11	A'	997	963	52.31
12	A'	953	920	4.82
13	A'	834	805	185.22
14	A'	527	509	1.54
15	A'	377	364	6.14
16	A'	164	158	6.83
17	A"	3573	3448	0.54
18	A"	3102	2993	21.07
19	A"	3071	2964	0.42
20	A"	1391	1342	0.07
21	A"	1303	1258	0.34
22	A"	1157	1117	0.02
23	A"	972	938	0.60
24	A"	760	733	1.94
25	A"	401	387	0.28
26	A"	308	297	41.29
27	A"	105	101	2.05

Atom	x (Å)	y (Å)	z (Å)
H1	2.543	-0.064	0.815
H2	2.543	-0.064	-0.815
N3	2.224	-0.578	0.000
H4	0.473	-1.284	0.878
H5	0.473	-1.284	-0.878
C6	0.776	-0.704	0.000
H7	0.280	1.233	0.881
H8	0.280	1.233	-0.881
C9	0.000	0.643	0.000
N10	-2.589	0.272	0.000
C11	-1.448	0.456	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6310	1.0155	2.4034	2.9392	2.0489	2.6089	3.1112	2.7624	5.2073	4.1064
H2	1.6310		1.0155	2.9392	2.4034	2.0489	3.1112	2.6089	2.7624	5.2073	4.1064
N3	1.0155	1.0155		2.0814	2.0814	1.4535	2.7986	2.7986	2.5366	4.8871	3.8143
H4	2.4034	2.9392	2.0814		1.7553	1.0947	2.5244	3.0765	2.1696	3.5454	2.7365
H5	2.9392	2.4034	2.0814	1.7553		1.0947	3.0765	2.5244	2.1696	3.5454	2.7365
C6	2.0489	2.0489	1.4535	1.0947	1.0947		2.1846	2.1846	1.5540	3.5033	2.5078
H7	2.6089	3.1112	2.7986	2.5244	3.0765	2.1846		1.7614	1.0965	3.1514	2.0895
H8	3.1112	2.6089	2.7986	3.0765	2.5244	2.1846	1.7614		1.0965	3.1514	2.0895
C9	2.7624	2.7624	2.5366	2.1696	2.1696	1.5540	1.0965	1.0965		2.6155	1.4600
N10	5.2073	5.2073	4.8871	3.5454	3.5454	3.5033	3.1514	3.1514	2.6155		1.1558
C11	4.1064	4.1064	3.8143	2.7365	2.7365	2.5078	2.0895	2.0895	1.4600	1.1558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.842	H1	N3	C6	110.926
H2	N3	C6	110.926	N3	C6	H4	108.725
N3	C6	H5	108.725	N3	C6	C9	114.968
H4	C6	H5	106.594	H4	C6	C9	108.754
H5	C6	C9	108.754	C6	C9	H7	109.809
C6	C9	H8	109.809	C6	C9	C11	112.578
H7	C9	H8	106.872	H7	C9	C11	108.800
H8	C9	C11	108.800	C9	C11	N10	178.209

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.231
2	H	0.231
3	N	-0.495
4	H	0.133
5	H	0.133
6	C	-0.139
7	H	0.146
8	H	0.146
9	C	-0.337
10	N	-0.302
11	C	0.255

	x	y	z	Total
	3.715	1.421	0.000	3.977
CHELPG
AIM
ESP

	x	y	z
x	8.777	0.023	0.000
y	0.023	5.264	0.000
z	0.000	0.000	5.229

<r²>	152.492
(<r²>)^1/2	12.349

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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