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	hartrees
Energy at 0K	-210.203483
Energy at 298.15K	-210.210609
HF Energy	-210.203483
Nuclear repulsion energy	159.461265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3044	8.50
2	A'	3080	3034	16.88
3	A'	2991	2946	14.37
4	A'	2970	2926	1.73
5	A'	2310	2275	15.81
6	A'	1446	1424	17.42
7	A'	1434	1413	16.74
8	A'	1358	1337	9.22
9	A'	1295	1275	4.86
10	A'	1156	1138	2.54
11	A'	1081	1064	5.13
12	A'	934	920	3.53
13	A'	782	770	0.42
14	A'	543	535	1.41
15	A'	343	338	0.15
16	A'	280	276	0.59
17	A'	212	209	2.04
18	A"	3091	3044	6.96
19	A"	3079	3033	0.00
20	A"	2990	2945	11.89
21	A"	1420	1399	7.27
22	A"	1418	1397	0.47
23	A"	1336	1316	15.09
24	A"	1260	1241	0.04
25	A"	1122	1105	2.03
26	A"	947	933	0.59
27	A"	900	886	3.64
28	A"	558	549	0.11
29	A"	225	222	0.02
30	A"	176	173	4.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.408	-2.173	0.000
C2	0.025	-1.071	0.000
C3	-0.438	0.306	0.000
C4	0.025	1.022	1.260
C5	0.025	1.022	-1.260
H6	-1.546	0.263	0.000
H7	-0.372	2.051	1.268
H8	-0.317	0.508	2.173
H9	1.126	1.078	1.289
H10	-0.372	2.051	-1.268
H11	-0.317	0.508	-2.173
H12	1.126	1.078	-1.289

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1678	2.6198	3.4565	3.4565	3.1238	4.4792	3.5269	3.5707	4.4792	3.5269	3.5707
C2	1.1678		1.4521	2.4429	2.4429	2.0607	3.3927	2.7075	2.7372	3.3927	2.7075	2.7372
C3	2.6198	1.4521		1.5217	1.5217	1.1089	2.1583	2.1855	2.1688	2.1583	2.1855	2.1688
C4	3.4565	2.4429	1.5217		2.5210	2.1520	1.1028	1.1014	1.1031	2.7587	3.4883	2.7778
C5	3.4565	2.4429	1.5217	2.5210		2.1520	2.7587	3.4883	2.7778	1.1028	1.1014	1.1031
H6	3.1238	2.0607	1.1089	2.1520	2.1520		2.4865	2.5083	3.0765	2.4865	2.5083	3.0765
H7	4.4792	3.3927	2.1583	1.1028	2.7587	2.4865		1.7892	1.7861	2.5366	3.7715	3.1193
H8	3.5269	2.7075	2.1855	1.1014	3.4883	2.5083	1.7892		1.7855	3.7715	4.3456	3.7936
H9	3.5707	2.7372	2.1688	1.1031	2.7778	3.0765	1.7861	1.7855		3.1193	3.7936	2.5781
H10	4.4792	3.3927	2.1583	2.7587	1.1028	2.4865	2.5366	3.7715	3.1193		1.7892	1.7861
H11	3.5269	2.7075	2.1855	3.4883	1.1014	2.5083	3.7715	4.3456	3.7936	1.7892		1.7855
H12	3.5707	2.7372	2.1688	2.7778	1.1031	3.0765	3.1193	3.7936	2.5781	1.7861	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.378	C2	C3	C4	110.444
C2	C3	C5	110.444	C2	C3	H6	106.374
C3	C4	H7	109.614	C3	C4	H8	111.858
C3	C4	H9	110.420	C3	C5	H10	109.614
C3	C5	H11	111.858	C3	C5	H12	110.420
C4	C3	C5	111.856	C4	C3	H6	108.770
C5	C3	H6	108.770	H7	C4	H8	108.536
H7	C4	H9	108.135	H8	C4	H9	108.179
H10	C5	H11	108.536	H10	C5	H12	108.135
H11	C5	H12	108.179

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

using model chemistry: LSDA/6-31+G**

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	-0.495
2	C	0.269
3	C	-0.017
4	C	-0.595
5	C	-0.595
6	H	0.223
7	H	0.194
8	H	0.205
9	H	0.206
10	H	0.194
11	H	0.205
12	H	0.206

	x	y	z	Total
	-1.229	4.037	0.000	4.220
CHELPG
AIM
ESP

	x	y	z
x	6.625	-0.702	0.000
y	-0.702	9.553	0.000
z	0.000	0.000	7.300

<r²>	128.280
(<r²>)^1/2	11.326

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

using model chemistry: LSDA/6-31+G**

States and conformations

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