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	hartrees
Energy at 0K	-35.701802
Energy at 298.15K	-35.709302
HF Energy	-35.701802
Nuclear repulsion energy	86.331188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	2979	93.23
2	A'	3307	2970	81.84
3	A'	3277	2943	2.65
4	A'	3232	2902	32.56
5	A'	2593	2329	24.01
6	A'	1637	1470	8.47
7	A'	1628	1462	5.89
8	A'	1562	1402	1.78
9	A'	1473	1323	13.09
10	A'	1293	1161	3.12
11	A'	1220	1095	6.08
12	A'	992	891	0.71
13	A'	812	729	4.20
14	A'	589	529	1.56
15	A'	371	333	0.38
16	A'	308	276	1.46
17	A'	239	215	2.40
18	A"	3310	2973	26.02
19	A"	3301	2965	6.31
20	A"	3228	2898	39.24
21	A"	1618	1453	2.96
22	A"	1616	1451	0.05
23	A"	1544	1386	0.28
24	A"	1450	1302	0.62
25	A"	1228	1103	1.77
26	A"	1046	939	0.42
27	A"	1010	907	1.07
28	A"	615	553	0.21
29	A"	243	219	0.00
30	A"	207	186	5.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.186	0.000
C2	0.029	-1.097	0.000
C3	-0.450	0.320	0.000
C4	0.029	1.033	1.282
C5	0.029	1.033	-1.282
H6	-1.537	0.271	0.000
H7	-0.356	2.054	1.293
H8	-0.326	0.520	2.175
H9	1.117	1.074	1.318
H10	-0.356	2.054	-1.293
H11	-0.326	0.520	-2.175
H12	1.117	1.074	-1.318

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1523	2.6480	3.4856	3.4856	3.1329	4.4977	3.5482	3.5870	4.4977	3.5482	3.5870
C2	1.1523		1.4957	2.4867	2.4867	2.0793	3.4280	2.7336	2.7634	3.4280	2.7336	2.7634
C3	2.6480	1.4957		1.5433	1.5433	1.0882	2.1653	2.1876	2.1820	2.1653	2.1876	2.1820
C4	3.4856	2.4867	1.5433		2.5640	2.1624	1.0906	1.0894	1.0901	2.7965	3.5128	2.8186
C5	3.4856	2.4867	1.5433	2.5640		2.1624	2.7965	3.5128	2.8186	1.0906	1.0894	1.0901
H6	3.1329	2.0793	1.0882	2.1624	2.1624		2.4994	2.5016	3.0703	2.4994	2.5016	3.0703
H7	4.4977	3.4280	2.1653	1.0906	2.7965	2.4994		1.7696	1.7693	2.5862	3.7922	3.1536
H8	3.5482	2.7336	2.1876	1.0894	3.5128	2.5016	1.7696		1.7682	3.7922	4.3498	3.8195
H9	3.5870	2.7634	2.1820	1.0901	2.8186	3.0703	1.7693	1.7682		3.1536	3.8195	2.6351
H10	4.4977	3.4280	2.1653	2.7965	1.0906	2.4994	2.5862	3.7922	3.1536		1.7696	1.7693
H11	3.5482	2.7336	2.1876	3.5128	1.0894	2.5016	3.7922	4.3498	3.8195	1.7696		1.7682
H12	3.5870	2.7634	2.1820	2.8186	1.0901	3.0703	3.1536	3.8195	2.6351	1.7693	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.477	C2	C3	C4	109.811
C2	C3	C5	109.811	C2	C3	H6	106.089
C3	C4	H7	109.390	C3	C4	H8	111.220
C3	C4	H9	110.735	C3	C5	H10	109.390
C3	C5	H11	111.220	C3	C5	H12	110.735
C4	C3	C5	112.338	C4	C3	H6	109.297
C5	C3	H6	109.297	H7	C4	H8	108.529
H7	C4	H9	108.455	H8	C4	H9	108.440
H10	C5	H11	108.529	H10	C5	H12	108.455
H11	C5	H12	108.440

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

using model chemistry: HF/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	N	0.334
2	C	-0.652
3	C	0.137
4	C	-0.383
5	C	-0.383
6	H	0.128
7	H	0.137
8	H	0.150
9	H	0.122
10	H	0.137
11	H	0.150
12	H	0.122

	x	y	z	Total
	-1.257	4.166	0.000	4.352
CHELPG
AIM
ESP

	x	y	z
x	5.397	-0.556	0.000
y	-0.556	7.667	0.000
z	0.000	0.000	5.976

<r²>	106.421
(<r²>)^1/2	10.316

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

using model chemistry: HF/CEP-31G*

States and conformations

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