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	hartrees
Energy at 0K	-227.340338
Energy at 298.15K	-227.347407
Nuclear repulsion energy	154.780348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3385	0.38
2	A'	3065	2947	25.25
3	A'	3047	2930	2.33
4	A'	2366	2274	14.03
5	A'	1663	1599	23.51
6	A'	1488	1430	3.79
7	A'	1456	1400	2.99
8	A'	1385	1331	15.03
9	A'	1288	1238	1.46
10	A'	1132	1088	11.11
11	A'	1011	972	46.91
12	A'	963	926	5.48
13	A'	831	799	193.44
14	A'	530	510	1.82
15	A'	377	363	6.27
16	A'	163	157	6.79
17	A"	3607	3468	1.49
18	A"	3118	2997	17.82
19	A"	3089	2970	0.06
20	A"	1389	1335	0.09
21	A"	1300	1250	0.36
22	A"	1152	1108	0.03
23	A"	968	930	0.62
24	A"	756	727	2.61
25	A"	402	386	0.17
26	A"	308	297	42.66
27	A"	104	100	1.96

Atom	x (Å)	y (Å)	z (Å)
H1	2.537	-0.058	0.815
H2	2.537	-0.058	-0.815
N3	2.219	-0.571	0.000
H4	0.474	-1.281	0.877
H5	0.474	-1.281	-0.877
C6	0.777	-0.699	0.000
H7	0.276	1.233	0.881
H8	0.276	1.233	-0.881
C9	0.000	0.641	0.000
N10	-2.586	0.265	0.000
C11	-1.444	0.451	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6297	1.0143	2.3992	2.9350	2.0431	2.6041	3.1068	2.7546	5.1970	4.0954
H2	1.6297		1.0143	2.9350	2.3992	2.0431	3.1068	2.6041	2.7546	5.1970	4.0954
N3	1.0143	1.0143		2.0777	2.0777	1.4478	2.7937	2.7937	2.5282	4.8767	3.8029
H4	2.3992	2.9350	2.0777		1.7536	1.0950	2.5221	3.0741	2.1652	3.5388	2.7293
H5	2.9350	2.3992	2.0777	1.7536		1.0950	3.0741	2.5221	2.1652	3.5388	2.7293
C6	2.0431	2.0431	1.4478	1.0950	1.0950		2.1817	2.1817	1.5489	3.4979	2.5010
H7	2.6041	3.1068	2.7937	2.5221	3.0741	2.1817		1.7617	1.0968	3.1469	2.0852
H8	3.1068	2.6041	2.7937	3.0741	2.5221	2.1817	1.7617		1.0968	3.1469	2.0852
C9	2.7546	2.7546	2.5282	2.1652	2.1652	1.5489	1.0968	1.0968		2.6128	1.4567
N10	5.1970	5.1970	4.8767	3.5388	3.5388	3.4979	3.1469	3.1469	2.6128		1.1564
C11	4.0954	4.0954	3.8029	2.7293	2.7293	2.5010	2.0852	2.0852	1.4567	1.1564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.902	H1	N3	C6	110.929
H2	N3	C6	110.929	N3	C6	H4	108.797
N3	C6	H5	108.797	N3	C6	C9	115.018
H4	C6	H5	106.396	H4	C6	C9	108.745
H5	C6	C9	108.745	C6	C9	H7	109.930
C6	C9	H8	109.930	C6	C9	C11	112.595
H7	C9	H8	106.865	H7	C9	C11	108.672
H8	C9	C11	108.672	C9	C11	N10	178.271

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.253
2	H	0.253
3	N	-0.547
4	H	0.158
5	H	0.158
6	C	-0.180
7	H	0.173
8	H	0.173
9	C	-0.397
10	N	-0.331
11	C	0.287

	x	y	z	Total
	3.750	1.450	0.000	4.021
CHELPG
AIM
ESP

	x	y	z
x	8.794	0.024	0.000
y	0.024	5.279	0.000
z	0.000	0.000	5.222

<r²>	151.787
(<r²>)^1/2	12.320

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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