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	hartrees
Energy at 0K	-227.337881
Energy at 298.15K	-227.344985
Nuclear repulsion energy	154.388561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3364	0.04
2	A'	3064	2956	26.44
3	A'	3047	2940	3.27
4	A'	2366	2283	14.24
5	A'	1650	1592	19.95
6	A'	1469	1418	3.59
7	A'	1436	1386	3.83
8	A'	1381	1332	18.26
9	A'	1282	1237	3.14
10	A'	1137	1097	12.39
11	A'	1023	987	45.82
12	A'	969	935	9.12
13	A'	849	820	178.37
14	A'	526	507	2.52
15	A'	378	365	6.16
16	A'	164	158	6.05
17	A"	3569	3444	0.58
18	A"	3118	3009	18.92
19	A"	3091	2983	0.01
20	A"	1383	1334	0.32
21	A"	1293	1248	0.53
22	A"	1147	1107	0.00
23	A"	966	932	0.52
24	A"	761	734	2.74
25	A"	394	380	0.03
26	A"	327	316	41.73
27	A"	107	103	1.74

Atom	x (Å)	y (Å)	z (Å)
H1	2.533	-0.031	0.815
H2	2.533	-0.031	-0.815
N3	2.225	-0.564	0.000
H4	0.482	-1.289	0.881
H5	0.482	-1.289	-0.881
C6	0.783	-0.700	0.000
H7	0.272	1.233	0.886
H8	0.272	1.233	-0.886
C9	0.000	0.634	0.000
N10	-2.595	0.261	0.000
C11	-1.448	0.447	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6302	1.0212	2.4065	2.9435	2.0427	2.5914	3.0990	2.7428	5.2008	4.0915
H2	1.6302		1.0212	2.9435	2.4065	2.0427	3.0990	2.5914	2.7428	5.2008	4.0915
N3	1.0212	1.0212		2.0834	2.0834	1.4485	2.7982	2.7982	2.5274	4.8908	3.8099
H4	2.4065	2.9435	2.0834		1.7624	1.1019	2.5307	3.0866	2.1694	3.5567	2.7413
H5	2.9435	2.4065	2.0834	1.7624		1.1019	3.0866	2.5307	2.1694	3.5567	2.7413
C6	2.0427	2.0427	1.4485	1.1019	1.1019		2.1868	2.1868	1.5467	3.5125	2.5086
H7	2.5914	3.0990	2.7982	2.5307	3.0866	2.1868		1.7718	1.1036	3.1546	2.0885
H8	3.0990	2.5914	2.7982	3.0866	2.5307	2.1868	1.7718		1.1036	3.1546	2.0885
C9	2.7428	2.7428	2.5274	2.1694	2.1694	1.5467	1.1036	1.1036		2.6219	1.4599
N10	5.2008	5.2008	4.8908	3.5567	3.5567	3.5125	3.1546	3.1546	2.6219		1.1623
C11	4.0915	4.0915	3.8099	2.7413	2.7413	2.5086	2.0885	2.0885	1.4599	1.1623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	105.916	H1	N3	C6	110.413
H2	N3	C6	110.413	N3	C6	H4	108.790
N3	C6	H5	108.790	N3	C6	C9	115.048
H4	C6	H5	106.205	H4	C6	C9	108.823
H5	C6	C9	108.823	C6	C9	H7	110.076
C6	C9	H8	110.076	C6	C9	C11	113.062
H7	C9	H8	106.788	H7	C9	C11	108.311
H8	C9	C11	108.311	C9	C11	N10	178.168

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

using model chemistry: B3PW91/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	H	0.092
2	H	0.092
3	N	-0.204
4	H	0.066
5	H	0.066
6	C	0.003
7	H	0.081
8	H	0.081
9	C	-0.054
10	N	-0.139
11	C	-0.082

	x	y	z	Total
	3.677	1.427	0.000	3.944
CHELPG
AIM
ESP

<r²>	152.440
(<r²>)^1/2	12.347

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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