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	hartrees
Energy at 0K	-210.186434
Energy at 298.15K	-210.193574
HF Energy	-210.186434
Nuclear repulsion energy	159.518110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3039	8.56
2	A'	3086	3029	17.67
3	A'	3001	2945	11.92
4	A'	2972	2917	2.65
5	A'	2324	2281	10.20
6	A'	1471	1444	13.21
7	A'	1459	1432	14.62
8	A'	1378	1352	7.14
9	A'	1314	1289	4.88
10	A'	1169	1147	2.64
11	A'	1095	1075	5.91
12	A'	941	924	3.79
13	A'	787	773	0.52
14	A'	547	537	1.58
15	A'	343	337	0.15
16	A'	282	276	0.62
17	A'	215	211	2.04
18	A"	3097	3039	7.41
19	A"	3085	3027	0.01
20	A"	3000	2944	8.84
21	A"	1446	1419	5.21
22	A"	1443	1416	1.08
23	A"	1357	1331	12.50
24	A"	1278	1254	0.15
25	A"	1131	1110	1.30
26	A"	957	939	0.74
27	A"	908	892	3.99
28	A"	563	553	0.01
29	A"	228	223	0.02
30	A"	178	175	3.99

Atom	x (Å)	y (Å)	z (Å)
N1	0.412	-2.172	0.000
C2	0.024	-1.071	0.000
C3	-0.441	0.305	0.000
C4	0.024	1.021	1.259
C5	0.024	1.021	-1.259
H6	-1.550	0.268	0.000
H7	-0.369	2.052	1.266
H8	-0.318	0.509	2.172
H9	1.126	1.074	1.286
H10	-0.369	2.052	-1.266
H11	-0.318	0.509	-2.172
H12	1.126	1.074	-1.286

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1671	2.6193	3.4538	3.4538	3.1304	4.4778	3.5263	3.5634	4.4778	3.5263	3.5634
C2	1.1671		1.4522	2.4414	2.4414	2.0663	3.3923	2.7073	2.7327	3.3923	2.7073	2.7327
C3	2.6193	1.4522		1.5212	1.5212	1.1091	2.1586	2.1849	2.1685	2.1586	2.1849	2.1685
C4	3.4538	2.4414	1.5212		2.5175	2.1514	1.1032	1.1018	1.1034	2.7550	3.4856	2.7739
C5	3.4538	2.4414	1.5212	2.5175		2.1514	2.7550	3.4856	2.7739	1.1032	1.1018	1.1034
H6	3.1304	2.0663	1.1091	2.1514	2.1514		2.4856	2.5082	3.0762	2.4856	2.5082	3.0762
H7	4.4778	3.3923	2.1586	1.1032	2.7550	2.4856		1.7903	1.7866	2.5315	3.7685	3.1154
H8	3.5263	2.7073	2.1849	1.1018	3.4856	2.5082	1.7903		1.7859	3.7685	4.3438	3.7902
H9	3.5634	2.7327	2.1685	1.1034	2.7739	3.0762	1.7866	1.7859		3.1154	3.7902	2.5730
H10	4.4778	3.3923	2.1586	2.7550	1.1032	2.4856	2.5315	3.7685	3.1154		1.7903	1.7866
H11	3.5263	2.7073	2.1849	3.4856	1.1018	2.5082	3.7685	4.3438	3.7902	1.7903		1.7859
H12	3.5634	2.7327	2.1685	2.7739	1.1034	3.0762	3.1154	3.7902	2.5730	1.7866	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.302	C2	C3	C4	110.365
C2	C3	C5	110.365	C2	C3	H6	106.796
C3	C4	H7	109.647	C3	C4	H8	111.818
C3	C4	H9	110.410	C3	C5	H10	109.647
C3	C5	H11	111.818	C3	C5	H12	110.410
C4	C3	C5	111.673	C4	C3	H6	108.746
C5	C3	H6	108.746	H7	C4	H8	108.572
H7	C4	H9	108.131	H8	C4	H9	108.167
H10	C5	H11	108.572	H10	C5	H12	108.131
H11	C5	H12	108.167

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

using model chemistry: LSDA/6-31G*

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	-0.439
2	C	0.333
3	C	-0.214
4	C	-0.532
5	C	-0.532
6	H	0.216
7	H	0.187
8	H	0.201
9	H	0.196
10	H	0.187
11	H	0.201
12	H	0.196

	x	y	z	Total
	-1.136	3.778	0.000	3.945
CHELPG
AIM
ESP

	x	y	z
x	5.685	-0.691	0.000
y	-0.691	8.311	0.000
z	0.000	0.000	6.238

<r²>	127.476
(<r²>)^1/2	11.291

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

using model chemistry: LSDA/6-31G*

States and conformations

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