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	hartrees
Energy at 0K	-40.211861
Energy at 298.15K	-40.218188
Nuclear repulsion energy	83.494492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3527	12.78
2	A'	3104	2972	18.31
3	A'	3076	2946	41.69
4	A'	2282	2185	17.13
5	A'	1672	1601	51.48
6	A'	1504	1440	9.42
7	A'	1477	1415	11.80
8	A'	1402	1343	27.54
9	A'	1300	1245	4.78
10	A'	1160	1110	72.65
11	A'	1037	993	12.17
12	A'	960	919	4.51
13	A'	520	498	8.59
14	A'	383	367	1.52
15	A'	284	272	410.63
16	A'	162	155	8.58
17	A"	3825	3663	17.08
18	A"	3172	3037	31.02
19	A"	3129	2996	26.78
20	A"	1361	1304	0.49
21	A"	1278	1223	2.25
22	A"	1131	1083	0.86
23	A"	937	897	3.76
24	A"	757	725	11.51
25	A"	382	365	0.05
26	A"	102	98	8.31
27	A"	96	92	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	2.745	-0.574	0.860
H2	2.745	-0.574	-0.860
N3	2.225	-0.474	0.000
H4	0.480	-1.272	0.883
H5	0.480	-1.272	-0.883
C6	0.786	-0.686	0.000
H7	0.288	1.254	0.887
H8	0.288	1.254	-0.887
C9	0.000	0.669	0.000
N10	-2.642	0.261	0.000
C11	-1.470	0.464	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.7193	1.0097	2.3709	2.9424	2.1427	3.0629	3.5258	3.1337	5.5190	4.4259
H2	1.7193		1.0097	2.9424	2.3709	2.1427	3.5258	3.0629	3.1337	5.5190	4.4259
N3	1.0097	1.0097		2.1125	2.1125	1.4548	2.7435	2.7435	2.5015	4.9223	3.8128
H4	2.3709	2.9424	2.1125		1.7661	1.1029	2.5329	3.0901	2.1854	3.5881	2.7562
H5	2.9424	2.3709	2.1125	1.7661		1.1029	3.0901	2.5329	2.1854	3.5881	2.7562
C6	2.1427	2.1427	1.4548	1.1029	1.1029		2.1907	2.1907	1.5666	3.5564	2.5327
H7	3.0629	3.5258	2.7435	2.5329	3.0901	2.1907		1.7740	1.1007	3.2179	2.1214
H8	3.5258	3.0629	2.7435	3.0901	2.5329	2.1907	1.7740		1.1007	3.2179	2.1214
C9	3.1337	3.1337	2.5015	2.1854	2.1854	1.5666	1.1007	1.1007		2.6733	1.4845
N10	5.5190	5.5190	4.9223	3.5881	3.5881	3.5564	3.2179	3.2179	2.6733		1.1892
C11	4.4259	4.4259	3.8128	2.7562	2.7562	2.5327	2.1214	2.1214	1.4845	1.1892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	116.718	H1	N3	C6	119.692
H2	N3	C6	119.692	N3	C6	H4	110.617
N3	C6	H5	110.617	N3	C6	C9	111.723
H4	C6	H5	106.393	H4	C6	C9	108.658
H5	C6	C9	108.658	C6	C9	H7	109.188
C6	C9	H8	109.188	C6	C9	C11	112.189
H7	C9	H8	107.380	H7	C9	C11	109.388
H8	C9	C11	109.388	C9	C11	N10	178.078

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

using model chemistry: B1B95/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	0.283
2	H	0.283
3	N	-0.521
4	H	0.161
5	H	0.161
6	C	-0.367
7	H	0.167
8	H	0.167
9	C	-0.072
10	N	0.400
11	C	-0.661

	x	y	z	Total
	4.759	-0.406	0.000	4.776
CHELPG
AIM
ESP

	x	y	z
x	8.491	-0.066	0.000
y	-0.066	4.704	0.000
z	0.000	0.000	4.628

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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