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	hartrees
Energy at 0K	-209.312677
Energy at 298.15K	-209.320121
HF Energy	-208.825884
Nuclear repulsion energy	157.403294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3020	23.49
2	A'	3169	3014	26.57
3	A'	3100	2949	3.20
4	A'	3089	2939	10.04
5	A'	2135	2031	3.37
6	A'	1607	1529	12.47
7	A'	1601	1523	7.11
8	A'	1502	1429	4.66
9	A'	1416	1347	2.30
10	A'	1244	1184	3.29
11	A'	1191	1133	7.25
12	A'	928	883	0.48
13	A'	765	727	0.26
14	A'	573	546	1.46
15	A'	371	353	0.19
16	A'	305	290	0.57
17	A'	240	228	0.98
18	A"	3171	3017	10.22
19	A"	3165	3011	2.29
20	A"	3088	2938	12.44
21	A"	1591	1513	3.69
22	A"	1589	1512	0.38
23	A"	1484	1412	5.78
24	A"	1385	1318	0.17
25	A"	1154	1098	3.43
26	A"	1008	959	1.38
27	A"	983	935	1.65
28	A"	597	568	0.57
29	A"	250	238	0.02
30	A"	210	200	2.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.245	0.000
C2	-0.107	-1.085	0.000
C3	-0.417	0.359	0.000
C4	0.153	1.033	1.281
C5	0.153	1.033	-1.281
H6	-1.510	0.469	0.000
H7	-0.112	2.096	1.278
H8	-0.257	0.567	2.182
H9	1.243	0.939	1.295
H10	-0.112	2.096	-1.278
H11	-0.257	0.567	-2.182
H12	1.243	0.939	-1.295

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1888	2.6660	3.5193	3.5193	3.1823	4.5326	3.5823	3.6057	4.5326	3.5823	3.6057
C2	1.1888		1.4772	2.4887	2.4887	2.0928	3.4278	2.7405	2.7561	3.4278	2.7405	2.7561
C3	2.6660	1.4772		1.5553	1.5553	1.0977	2.1774	2.1974	2.1840	2.1774	2.1974	2.1840
C4	3.5193	2.4887	1.5553		2.5610	2.1732	1.0952	1.0943	1.0946	2.7828	3.5174	2.7980
C5	3.5193	2.4887	1.5553	2.5610		2.1732	2.7828	3.5174	2.7980	1.0952	1.0943	1.0946
H6	3.1823	2.0928	1.0977	2.1732	2.1732		2.4967	2.5178	3.0783	2.4967	2.5178	3.0783
H7	4.5326	3.4278	2.1774	1.0952	2.7828	2.4967		1.7821	1.7821	2.5554	3.7850	3.1292
H8	3.5823	2.7405	2.1974	1.0943	3.5174	2.5178	1.7821		1.7820	3.7850	4.3633	3.8043
H9	3.6057	2.7561	2.1840	1.0946	2.7980	3.0783	1.7821	1.7820		3.1292	3.8043	2.5891
H10	4.5326	3.4278	2.1774	2.7828	1.0952	2.4967	2.5554	3.7850	3.1292		1.7821	1.7821
H11	3.5823	2.7405	2.1974	3.5174	1.0943	2.5178	3.7850	4.3633	3.8043	1.7821		1.7820
H12	3.6057	2.7561	2.1840	2.7980	1.0946	3.0783	3.1292	3.8043	2.5891	1.7821	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.467	C2	C3	C4	110.279
C2	C3	C5	110.279	C2	C3	H6	107.826
C3	C4	H7	109.239	C3	C4	H8	110.861
C3	C4	H9	109.791	C3	C5	H10	109.239
C3	C5	H11	110.861	C3	C5	H12	109.791
C4	C3	C5	110.835	C4	C3	H6	108.771
C5	C3	H6	108.771	H7	C4	H8	108.969
H7	C4	H9	108.944	H8	C4	H9	109.005
H10	C5	H11	108.969	H10	C5	H12	108.944
H11	C5	H12	109.005

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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