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	hartrees
Energy at 0K	-40.337018
Energy at 298.15K	-40.343976
Nuclear repulsion energy	83.635627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3358	0.47
2	A'	3078	2973	35.28
3	A'	3057	2952	8.19
4	A'	2340	2260	18.30
5	A'	1678	1620	24.18
6	A'	1491	1440	5.33
7	A'	1466	1416	3.85
8	A'	1384	1336	17.62
9	A'	1284	1240	3.63
10	A'	1095	1058	10.89
11	A'	1004	969	56.32
12	A'	936	904	10.76
13	A'	844	815	193.96
14	A'	506	489	4.26
15	A'	365	352	7.53
16	A'	160	154	6.78
17	A"	3569	3446	0.00
18	A"	3130	3023	43.19
19	A"	3100	2994	0.69
20	A"	1379	1332	0.35
21	A"	1295	1251	0.13
22	A"	1145	1106	0.32
23	A"	950	918	0.51
24	A"	743	717	2.74
25	A"	370	358	0.19
26	A"	311	300	57.64
27	A"	106	103	2.22

Atom	x (Å)	y (Å)	z (Å)
H1	2.471	-0.284	0.823
H2	2.471	-0.284	-0.823
N3	2.112	-0.778	0.000
H4	0.284	-1.322	0.887
H5	0.284	-1.322	-0.887
C6	0.638	-0.770	0.000
H7	0.325	1.226	0.891
H8	0.325	1.226	-0.891
C9	0.000	0.662	0.000
N10	-2.664	0.528	0.000
C11	-1.488	0.611	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6462	1.0248	2.4210	2.9631	2.0667	2.6250	3.1345	2.7707	5.2639	4.1412
H2	1.6462		1.0248	2.9631	2.4210	2.0667	3.1345	2.6250	2.7707	5.2639	4.1412
N3	1.0248	1.0248		2.1027	2.1027	1.4735	2.8292	2.8292	2.5560	4.9519	3.8585
H4	2.4210	2.9631	2.1027		1.7731	1.1025	2.5482	3.1071	2.1913	3.5925	2.7684
H5	2.9631	2.4210	2.1027	1.7731		1.1025	3.1071	2.5482	2.1913	3.5925	2.7684
C6	2.0667	2.0667	1.4735	1.1025	1.1025		2.2086	2.2086	1.5679	3.5491	2.5357
H7	2.6250	3.1345	2.8292	2.5482	3.1071	2.2086		1.7825	1.1037	3.1962	2.1113
H8	3.1345	2.6250	2.8292	3.1071	2.5482	2.2086	1.7825		1.1037	3.1962	2.1113
C9	2.7707	2.7707	2.5560	2.1913	2.1913	1.5679	1.1037	1.1037		2.6678	1.4887
N10	5.2639	5.2639	4.9519	3.5925	3.5925	3.5491	3.1962	3.1962	2.6678		1.1795
C11	4.1412	4.1412	3.8585	2.7684	2.7684	2.5357	2.1113	2.1113	1.4887	1.1795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.868	H1	N3	C6	110.342
H2	N3	C6	110.342	N3	C6	H4	108.569
N3	C6	H5	108.569	N3	C6	C9	114.330
H4	C6	H5	107.047	H4	C6	C9	109.040
H5	C6	C9	109.040	C6	C9	H7	110.311
C6	C9	H8	110.311	C6	C9	C11	112.083
H7	C9	H8	107.707	H7	C9	C11	108.145
H8	C9	C11	108.145	C9	C11	N10	177.928

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

using model chemistry: B3LYP/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	H	0.258
2	H	0.258
3	N	-0.450
4	H	0.173
5	H	0.173
6	C	-0.339
7	H	0.161
8	H	0.161
9	C	-0.133
10	N	0.379
11	C	-0.640

	x	y	z	Total
	3.849	1.310	0.000	4.066
CHELPG
AIM
ESP

	x	y	z
x	8.971	-0.451	0.000
y	-0.451	5.301	0.000
z	0.000	0.000	5.014

<r²>	123.455
(<r²>)^1/2	11.111

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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