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	hartrees
Energy at 0K	-209.348373
Energy at 298.15K	-209.355776
HF Energy	-208.827989
Nuclear repulsion energy	157.316772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2989	27.03
2	A'	3105	2984	31.05
3	A'	3046	2928	2.72
4	A'	3034	2916	11.38
5	A'	2282	2193	0.05
6	A'	1583	1521	11.89
7	A'	1578	1516	6.67
8	A'	1485	1427	4.46
9	A'	1402	1348	2.34
10	A'	1229	1181	3.47
11	A'	1178	1133	8.00
12	A'	917	882	0.23
13	A'	757	727	0.58
14	A'	572	550	1.49
15	A'	367	353	0.19
16	A'	301	289	0.81
17	A'	238	228	1.01
18	A"	3106	2985	13.05
19	A"	3100	2980	1.31
20	A"	3032	2914	14.32
21	A"	1567	1506	3.75
22	A"	1566	1505	0.07
23	A"	1468	1410	5.62
24	A"	1369	1316	0.11
25	A"	1140	1096	3.13
26	A"	994	956	1.33
27	A"	971	933	1.43
28	A"	597	573	0.40
29	A"	243	233	0.03
30	A"	211	203	2.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.237	0.000
C2	-0.105	-1.092	0.000
C3	-0.419	0.358	0.000
C4	0.153	1.033	1.285
C5	0.153	1.033	-1.285
H6	-1.516	0.463	0.000
H7	-0.113	2.099	1.284
H8	-0.257	0.563	2.189
H9	1.248	0.939	1.299
H10	-0.113	2.099	-1.284
H11	-0.257	0.563	-2.189
H12	1.248	0.939	-1.299

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1742	2.6579	3.5132	3.5132	3.1743	4.5302	3.5778	3.6016	4.5302	3.5778	3.6016
C2	1.1742		1.4837	2.4960	2.4960	2.0994	3.4394	2.7482	2.7638	3.4394	2.7482	2.7638
C3	2.6579	1.4837		1.5599	1.5599	1.1012	2.1847	2.2045	2.1914	2.1847	2.2045	2.1914
C4	3.5132	2.4960	1.5599		2.5697	2.1816	1.0991	1.0983	1.0987	2.7943	3.5293	2.8073
C5	3.5132	2.4960	1.5599	2.5697		2.1816	2.7943	3.5293	2.8073	1.0991	1.0983	1.0987
H6	3.1743	2.0994	1.1012	2.1816	2.1816		2.5084	2.5269	3.0900	2.5084	2.5269	3.0900
H7	4.5302	3.4394	2.1847	1.0991	2.7943	2.5084		1.7885	1.7883	2.5683	3.8003	3.1413
H8	3.5778	2.7482	2.2045	1.0983	3.5293	2.5269	1.7885		1.7884	3.8003	4.3779	3.8168
H9	3.6016	2.7638	2.1914	1.0987	2.8073	3.0900	1.7883	1.7884		3.1413	3.8168	2.5970
H10	4.5302	3.4394	2.1847	2.7943	1.0991	2.5084	2.5683	3.8003	3.1413		1.7885	1.7883
H11	3.5778	2.7482	2.2045	3.5293	1.0983	2.5269	3.8003	4.3779	3.8168	1.7885		1.7884
H12	3.6016	2.7638	2.1914	2.8073	1.0987	3.0900	3.1413	3.8168	2.5970	1.7883	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.548	C2	C3	C4	110.163
C2	C3	C5	110.163	C2	C3	H6	107.698
C3	C4	H7	109.269	C3	C4	H8	110.864
C3	C4	H9	109.811	C3	C5	H10	109.269
C3	C5	H11	110.864	C3	C5	H12	109.811
C4	C3	C5	110.912	C4	C3	H6	108.914
C5	C3	H6	108.914	H7	C4	H8	108.964
H7	C4	H9	108.912	H8	C4	H9	108.988
H10	C5	H11	108.964	H10	C5	H12	108.912
H11	C5	H12	108.988

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: QCISD/3-21G*

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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)