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	hartrees
Energy at 0K	-211.397314
Energy at 298.15K	-211.404593
HF Energy	-211.397314
Nuclear repulsion energy	159.647365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3011	18.15
2	A'	3150	3005	30.70
3	A'	3070	2929	15.45
4	A'	3064	2923	2.27
5	A'	2386	2276	11.98
6	A'	1515	1445	11.63
7	A'	1506	1436	10.79
8	A'	1429	1364	4.27
9	A'	1358	1295	5.66
10	A'	1202	1146	3.54
11	A'	1134	1082	5.36
12	A'	942	899	0.96
13	A'	782	746	0.50
14	A'	560	534	1.28
15	A'	352	336	0.21
16	A'	284	271	1.05
17	A'	220	210	1.83
18	A"	3155	3009	11.87
19	A"	3146	3001	0.27
20	A"	3067	2926	14.48
21	A"	1494	1425	4.60
22	A"	1492	1423	0.39
23	A"	1407	1343	5.88
24	A"	1328	1267	0.15
25	A"	1142	1090	3.12
26	A"	981	936	0.24
27	A"	944	901	2.20
28	A"	584	557	0.05
29	A"	223	213	0.03
30	A"	191	182	4.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.398	-2.168	0.000
C2	0.027	-1.079	0.000
C3	-0.434	0.308	0.000
C4	0.027	1.024	1.271
C5	0.027	1.024	-1.271
H6	-1.528	0.264	0.000
H7	-0.366	2.041	1.281
H8	-0.322	0.510	2.166
H9	1.116	1.077	1.310
H10	-0.366	2.041	-1.281
H11	-0.322	0.510	-2.166
H12	1.116	1.077	-1.310

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1499	2.6116	3.4555	3.4555	3.1021	4.4655	3.5186	3.5718	4.4655	3.5186	3.5718
C2	1.1499		1.4617	2.4576	2.4576	2.0548	3.3962	2.7091	2.7477	3.3962	2.7091	2.7477
C3	2.6116	1.4617		1.5301	1.5301	1.0945	2.1566	2.1782	2.1698	2.1566	2.1782	2.1698
C4	3.4555	2.4576	1.5301		2.5422	2.1471	1.0906	1.0895	1.0904	2.7757	3.4927	2.8016
C5	3.4555	2.4576	1.5301	2.5422		2.1471	2.7757	3.4927	2.8016	1.0906	1.0895	1.0904
H6	3.1021	2.0548	1.0945	2.1471	2.1471		2.4795	2.4908	3.0598	2.4795	2.4908	3.0598
H7	4.4655	3.3962	2.1566	1.0906	2.7757	2.4795		1.7688	1.7682	2.5628	3.7723	3.1370
H8	3.5186	2.7091	2.1782	1.0895	3.4927	2.4908	1.7688		1.7668	3.7723	4.3318	3.8039
H9	3.5718	2.7477	2.1698	1.0904	2.8016	3.0598	1.7682	1.7668		3.1370	3.8039	2.6197
H10	4.4655	3.3962	2.1566	2.7757	1.0906	2.4795	2.5628	3.7723	3.1370		1.7688	1.7682
H11	3.5186	2.7091	2.1782	3.4927	1.0895	2.4908	3.7723	4.3318	3.8039	1.7688		1.7668
H12	3.5718	2.7477	2.1698	2.8016	1.0904	3.0598	3.1370	3.8039	2.6197	1.7682	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.555	C2	C3	C4	110.435
C2	C3	C5	110.435	C2	C3	H6	106.107
C3	C4	H7	109.614	C3	C4	H8	111.392
C3	C4	H9	110.672	C3	C5	H10	109.614
C3	C5	H11	111.392	C3	C5	H12	110.672
C4	C3	C5	112.345	C4	C3	H6	108.645
C5	C3	H6	108.645	H7	C4	H8	108.454
H7	C4	H9	108.335	H8	C4	H9	108.291
H10	C5	H11	108.454	H10	C5	H12	108.335
H11	C5	H12	108.291

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

using model chemistry: mPW1PW91/TZVP

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	-0.098
2	C	-0.057
3	C	-0.099
4	C	-0.372
5	C	-0.372
6	H	0.163
7	H	0.139
8	H	0.145
9	H	0.133
10	H	0.139
11	H	0.145
12	H	0.133

	x	y	z	Total
	-1.180	3.973	0.000	4.145
CHELPG
AIM
ESP

	x	y	z
x	6.222	-0.620	0.000
y	-0.620	8.841	0.000
z	0.000	0.000	6.885

<r²>	128.161
(<r²>)^1/2	11.321

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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