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	hartrees
Energy at 0K	-211.359991
Energy at 298.15K	-211.367305
HF Energy	-211.359991
Nuclear repulsion energy	159.799895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3008	15.79
2	A'	3145	3004	20.34
3	A'	3076	2938	3.19
4	A'	3064	2926	9.52
5	A'	2412	2304	11.74
6	A'	1517	1449	11.29
7	A'	1505	1437	8.00
8	A'	1426	1362	3.68
9	A'	1354	1294	5.61
10	A'	1199	1145	2.33
11	A'	1134	1083	4.52
12	A'	944	901	0.67
13	A'	786	750	0.75
14	A'	561	536	1.00
15	A'	356	340	0.26
16	A'	295	281	0.87
17	A'	220	211	2.41
18	A"	3149	3007	6.58
19	A"	3141	3000	1.28
20	A"	3064	2926	11.70
21	A"	1495	1428	0.31
22	A"	1493	1426	3.98
23	A"	1405	1341	4.33
24	A"	1325	1266	0.19
25	A"	1145	1094	1.86
26	A"	985	941	0.32
27	A"	943	900	1.91
28	A"	588	562	0.01
29	A"	224	214	0.00
30	A"	193	185	4.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.150	-2.194	0.000
C2	-0.108	-1.076	0.000
C3	-0.407	0.360	0.000
C4	0.150	1.011	1.268
C5	0.150	1.011	-1.268
H6	-1.495	0.450	0.000
H7	-0.104	2.071	1.272
H8	-0.259	0.549	2.164
H9	1.235	0.916	1.295
H10	-0.104	2.071	-1.272
H11	-0.259	0.549	-2.164
H12	1.235	0.916	-1.295

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1468	2.6136	3.4470	3.4470	3.1142	4.4576	3.5176	3.5389	4.4576	3.5176	3.5389
C2	1.1468		1.4669	2.4561	2.4561	2.0630	3.3946	2.7105	2.7291	3.3946	2.7105	2.7291
C3	2.6136	1.4669		1.5304	1.5304	1.0918	2.1537	2.1770	2.1639	2.1537	2.1770	2.1639
C4	3.4470	2.4561	1.5304		2.5354	2.1512	1.0892	1.0880	1.0895	2.7638	3.4864	2.7847
C5	3.4470	2.4561	1.5304	2.5354		2.1512	2.7638	3.4864	2.7847	1.0892	1.0880	1.0895
H6	3.1142	2.0630	1.0918	2.1512	2.1512		2.4858	2.4937	3.0572	2.4858	2.4937	3.0572
H7	4.4576	3.3946	2.1537	1.0892	2.7638	2.4858		1.7701	1.7684	2.5449	3.7611	3.1177
H8	3.5176	2.7105	2.1770	1.0880	3.4864	2.4937	1.7701		1.7664	3.7611	4.3273	3.7855
H9	3.5389	2.7291	2.1639	1.0895	2.7847	3.0572	1.7684	1.7664		3.1177	3.7855	2.5904
H10	4.4576	3.3946	2.1537	2.7638	1.0892	2.4858	2.5449	3.7611	3.1177		1.7701	1.7684
H11	3.5176	2.7105	2.1770	3.4864	1.0880	2.4937	3.7611	4.3273	3.7855	1.7701		1.7664
H12	3.5389	2.7291	2.1639	2.7847	1.0895	3.0572	3.1177	3.7855	2.5904	1.7684	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.799	C2	C3	C4	110.041
C2	C3	C5	110.041	C2	C3	H6	106.541
C3	C4	H7	109.448	C3	C4	H8	111.368
C3	C4	H9	110.233	C3	C5	H10	109.448
C3	C5	H11	111.368	C3	C5	H12	110.233
C4	C3	C5	111.858	C4	C3	H6	109.104
C5	C3	H6	109.104	H7	C4	H8	108.778
H7	C4	H9	108.523	H8	C4	H9	108.430
H10	C5	H11	108.778	H10	C5	H12	108.523
H11	C5	H12	108.430

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.079
2	C	-0.044
3	C	-0.168
4	C	-0.337
5	C	-0.337
6	H	0.181
7	H	0.123
8	H	0.135
9	H	0.134
10	H	0.123
11	H	0.135
12	H	0.134

	x	y	z	Total
	-0.718	4.037	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	6.194	-0.239	0.000
y	-0.239	8.826	0.000
z	0.000	0.000	7.072

<r²>	127.837
(<r²>)^1/2	11.306

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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