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	hartrees
Energy at 0K	-157.249978
Energy at 298.15K	-157.257891
HF Energy	-157.249978
Nuclear repulsion energy	116.627166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3116	23.24
2	A	3133	3030	5.00
3	A	3121	3019	38.70
4	A	3104	3003	41.21
5	A	3096	2995	43.33
6	A	3057	2957	9.93
7	A	3024	2925	36.77
8	A	3008	2909	31.30
9	A	1702	1646	14.03
10	A	1496	1447	4.34
11	A	1487	1438	4.85
12	A	1472	1424	3.77
13	A	1452	1405	0.98
14	A	1395	1349	1.16
15	A	1331	1288	1.90
16	A	1311	1268	2.79
17	A	1279	1237	0.30
18	A	1193	1154	0.40
19	A	1084	1048	4.53
20	A	1031	998	4.74
21	A	1017	984	11.74
22	A	975	943	1.79
23	A	946	915	41.59
24	A	858	830	2.06
25	A	783	757	2.55
26	A	647	625	10.44
27	A	422	408	0.84
28	A	307	297	0.54
29	A	227	220	0.04
30	A	104	100	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.246	-0.298
C2	0.542	0.520	0.312
C3	-0.720	-0.298	0.340
C4	-1.864	0.020	-0.280
H5	-0.671	-1.234	0.909
H6	1.520	-0.518	-1.343
H7	2.641	0.366	-0.276
H8	1.928	-1.173	0.260
H9	0.804	0.813	1.343
H10	0.365	1.449	-0.251
H11	-1.961	0.940	-0.861
H12	-2.743	-0.623	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5383	2.5303	3.6017	2.8617	1.0991	1.0993	1.1001	2.1609	2.1752	3.9159	4.4873
C2	1.5383		1.5043	2.5272	2.2143	2.1848	2.1853	2.1884	1.1033	1.1003	2.7962	3.5192
C3	2.5303	1.5043		1.3391	1.0961	2.8101	3.4808	2.7895	2.1362	2.1399	2.1253	2.1252
C4	3.6017	2.5272	1.3391		2.0994	3.5877	4.5180	4.0112	3.2212	2.6475	1.0926	1.0907
H5	2.8617	2.2143	1.0961	2.0994		3.2224	3.8643	2.6795	2.5596	3.1008	3.0860	2.4397
H6	1.0991	2.1848	2.8101	3.5877	3.2224		1.7821	1.7781	3.0819	2.5287	3.8050	4.4081
H7	1.0993	2.1853	3.4808	4.5180	3.8643	1.7821		1.7785	2.4892	2.5203	4.6747	5.4741
H8	1.1001	2.1884	2.7895	4.0112	2.6795	1.7781	1.7785		2.5259	3.0943	4.5656	4.7277
H9	2.1609	1.1033	2.1362	3.2212	2.5596	3.0819	2.4892	2.5259		1.7714	3.5385	4.1352
H10	2.1752	1.1003	2.1399	2.6475	3.1008	2.5287	2.5203	3.0943	1.7714		2.4584	3.7353
H11	3.9159	2.7962	2.1253	1.0926	3.0860	3.8050	4.6747	4.5656	3.5385	2.4584		1.8596
H12	4.4873	3.5192	2.1252	1.0907	2.4397	4.4081	5.4741	4.7277	4.1352	3.7353	1.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.529	C1	C2	H9	108.661
C1	C2	H10	109.935	C2	C1	H6	110.768
C2	C1	H7	110.800	C2	C1	H8	110.992
C2	C3	C4	125.347	C2	C3	H5	115.873
C3	C2	H9	109.052	C3	C2	H10	109.506
C3	C4	H11	121.520	C3	C4	H12	121.677
C4	C3	H5	118.775	H6	C1	H7	108.325
H6	C1	H8	107.911	H7	C1	H8	107.928
H9	C2	H10	106.997	H11	C4	H12	116.804

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: TPSSh/aug-cc-pVDZ

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	C	0.331
2	C	0.375
3	C	1.154
4	C	0.310
5	H	-0.561
6	H	-0.123
7	H	-0.163
8	H	-0.120
9	H	-0.146
10	H	-0.243
11	H	-0.426
12	H	-0.389

	x	y	z	Total
	0.403	0.068	0.099	0.421
CHELPG
AIM
ESP

	x	y	z
x	10.050	-0.164	0.629
y	-0.164	7.104	-0.212
z	0.629	-0.212	6.957

<r²>	103.666
(<r²>)^1/2	10.182

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)