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	hartrees
Energy at 0K	-40.277516
Energy at 298.15K	-40.284469
Nuclear repulsion energy	83.990703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3387	0.30
2	A'	3106	2973	32.41
3	A'	3088	2956	5.00
4	A'	2365	2264	23.05
5	A'	1678	1606	30.19
6	A'	1485	1421	6.56
7	A'	1459	1396	4.45
8	A'	1387	1327	20.21
9	A'	1283	1228	1.26
10	A'	1133	1085	18.51
11	A'	1029	985	40.53
12	A'	963	922	8.64
13	A'	828	793	216.95
14	A'	514	492	3.80
15	A'	364	349	8.24
16	A'	157	151	6.92
17	A"	3638	3482	1.14
18	A"	3162	3027	35.25
19	A"	3137	3003	0.01
20	A"	1375	1316	0.23
21	A"	1290	1235	0.14
22	A"	1139	1090	0.18
23	A"	944	903	0.60
24	A"	741	709	3.60
25	A"	378	362	0.06
26	A"	296	284	59.61
27	A"	104	99	2.09

Atom	x (Å)	y (Å)	z (Å)
H1	2.552	-0.009	0.822
H2	2.552	-0.009	-0.822
N3	2.248	-0.532	0.000
H4	0.506	-1.283	0.883
H5	0.506	-1.283	-0.883
C6	0.796	-0.693	0.000
H7	0.259	1.246	0.889
H8	0.259	1.246	-0.889
C9	0.000	0.648	0.000
N10	-2.624	0.215	0.000
C11	-1.464	0.429	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6431	1.0203	2.4114	2.9526	2.0557	2.6147	3.1238	2.7605	5.2455	4.1228
H2	1.6431		1.0203	2.9526	2.4114	2.0557	3.1238	2.6147	2.7605	5.2455	4.1228
N3	1.0203	1.0203		2.0928	2.0928	1.4607	2.8116	2.8116	2.5389	4.9287	3.8344
H4	2.4114	2.9526	2.0928		1.7668	1.1013	2.5403	3.0976	2.1828	3.5802	2.7551
H5	2.9526	2.4114	2.0928	1.7668		1.1013	3.0976	2.5403	2.1828	3.5802	2.7551
C6	2.0557	2.0557	1.4607	1.1013	1.1013		2.1991	2.1991	1.5595	3.5385	2.5234
H7	2.6147	3.1238	2.8116	2.5403	3.0976	2.1991		1.7782	1.1021	3.1878	2.1040
H8	3.1238	2.6147	2.8116	3.0976	2.5403	2.1991	1.7782		1.1021	3.1878	2.1040
C9	2.7605	2.7605	2.5389	2.1828	2.1828	1.5595	1.1021	1.1021		2.6591	1.4804
N10	5.2455	5.2455	4.9287	3.5802	3.5802	3.5385	3.1878	3.1878	2.6591		1.1791
C11	4.1228	4.1228	3.8344	2.7551	2.7551	2.5234	2.1040	2.1040	1.4804	1.1791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.265	H1	N3	C6	110.660
H2	N3	C6	110.660	N3	C6	H4	108.736
N3	C6	H5	108.736	N3	C6	C9	114.377
H4	C6	H5	106.669	H4	C6	C9	109.022
H5	C6	C9	109.022	C6	C9	H7	110.245
C6	C9	H8	110.245	C6	C9	C11	112.189
H7	C9	H8	107.558	H7	C9	C11	108.229
H8	C9	C11	108.229	C9	C11	N10	178.080

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	0.267
2	H	0.267
3	N	-0.454
4	H	0.167
5	H	0.167
6	C	-0.346
7	H	0.158
8	H	0.158
9	C	-0.111
10	N	0.393
11	C	-0.664

	x	y	z	Total
	3.664	1.768	0.000	4.068
CHELPG
AIM
ESP

	x	y	z
x	8.775	-0.003	0.000
y	-0.003	5.147	0.000
z	0.000	0.000	4.918

<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)