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	hartrees
Energy at 0K	-227.307293
Energy at 298.15K	-227.314357
HF Energy	-227.011657
Nuclear repulsion energy	154.869425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3372	1.62
2	A'	3078	2953	25.03
3	A'	3062	2938	1.96
4	A'	2288	2195	4.59
5	A'	1671	1603	23.84
6	A'	1512	1451	3.47
7	A'	1482	1421	3.37
8	A'	1401	1344	12.83
9	A'	1307	1254	1.56
10	A'	1116	1071	11.95
11	A'	1019	978	42.38
12	A'	951	912	5.86
13	A'	827	793	192.90
14	A'	522	501	1.28
15	A'	377	362	6.51
16	A'	162	156	6.81
17	A"	3601	3455	1.67
18	A"	3126	2999	19.01
19	A"	3099	2973	0.00
20	A"	1399	1342	0.06
21	A"	1316	1263	0.37
22	A"	1169	1121	0.00
23	A"	977	937	0.35
24	A"	767	736	1.48
25	A"	381	366	0.09
26	A"	299	287	39.64
27	A"	107	103	2.31

Atom	x (Å)	y (Å)	z (Å)
H1	2.536	-0.109	0.813
H2	2.536	-0.109	-0.813
N3	2.220	-0.624	0.000
H4	0.445	-1.282	0.876
H5	0.445	-1.282	-0.876
C6	0.752	-0.713	0.000
H7	0.305	1.214	0.881
H8	0.305	1.214	-0.881
C9	0.000	0.647	0.000
N10	-2.574	0.303	0.000
C11	-1.434	0.499	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6254	1.0125	2.3978	2.9320	2.0516	2.5944	3.0976	2.7679	5.1904	4.0970
H2	1.6254		1.0125	2.9320	2.3978	2.0516	3.0976	2.5944	2.7679	5.1904	4.0970
N3	1.0125	1.0125		2.0855	2.0855	1.4711	2.7965	2.7965	2.5576	4.8828	3.8220
H4	2.3978	2.9320	2.0855		1.7518	1.0881	2.4995	3.0553	2.1641	3.5207	2.7326
H5	2.9320	2.3978	2.0855	1.7518		1.0881	3.0553	2.4995	2.1641	3.5207	2.7326
C6	2.0516	2.0516	1.4711	1.0881	1.0881		2.1657	2.1657	1.5537	3.4775	2.4988
H7	2.5944	3.0976	2.7965	2.4995	3.0553	2.1657		1.7623	1.0915	3.1456	2.0761
H8	3.0976	2.5944	2.7965	3.0553	2.4995	2.1657	1.7623		1.0915	3.1456	2.0761
C9	2.7679	2.7679	2.5576	2.1641	2.1641	1.5537	1.0915	1.0915		2.5969	1.4412
N10	5.1904	5.1904	4.8828	3.5207	3.5207	3.4775	3.1456	3.1456	2.5969		1.1571
C11	4.0970	4.0970	3.8220	2.7326	2.7326	2.4988	2.0761	2.0761	1.4412	1.1571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.763	H1	N3	C6	110.017
H2	N3	C6	110.017	N3	C6	H4	108.225
N3	C6	H5	108.225	N3	C6	C9	115.433
H4	C6	H5	107.218	H4	C6	C9	108.723
H5	C6	C9	108.723	C6	C9	H7	108.652
C6	C9	H8	108.652	C6	C9	C11	113.041
H7	C9	H8	107.667	H7	C9	C11	109.343
H8	C9	C11	109.343	C9	C11	N10	176.156

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.137
2	H	0.137
3	N	-0.338
4	H	0.117
5	H	0.117
6	C	-0.077
7	H	0.126
8	H	0.126
9	C	-0.165
10	N	-0.080
11	C	-0.100

	x	y	z
x	9.214	-0.020	0.000
y	-0.020	5.924	0.000
z	0.000	0.000	5.626

<r²>	152.295
(<r²>)^1/2	12.341

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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