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	hartrees
Energy at 0K	-157.146602
Energy at 298.15K	-157.154557
HF Energy	-157.146602
Nuclear repulsion energy	116.434150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3287	34.81
2	A	3191	3191	15.34
3	A	3173	3173	57.53
4	A	3168	3168	42.40
5	A	3160	3160	50.18
6	A	3129	3129	7.14
7	A	3070	3070	29.94
8	A	3062	3062	52.75
9	A	1735	1735	16.34
10	A	1541	1541	13.45
11	A	1536	1536	9.92
12	A	1525	1525	8.33
13	A	1486	1486	5.60
14	A	1451	1451	10.50
15	A	1374	1374	0.58
16	A	1342	1342	0.18
17	A	1308	1308	0.13
18	A	1229	1229	0.20
19	A	1124	1124	4.87
20	A	1065	1065	1.36
21	A	1052	1052	7.00
22	A	1015	1015	9.38
23	A	1001	1001	94.87
24	A	878	878	2.05
25	A	820	820	5.87
26	A	660	660	15.96
27	A	442	442	0.93
28	A	319	319	0.97
29	A	221	221	0.06
30	A	92	92	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.739	-0.249	-0.286
C2	0.542	0.533	0.297
C3	-0.717	-0.304	0.328
C4	-1.879	0.017	-0.268
H5	-0.644	-1.245	0.877
H6	1.541	-0.541	-1.323
H7	2.650	0.359	-0.267
H8	1.928	-1.161	0.291
H9	0.788	0.851	1.319
H10	0.368	1.443	-0.288
H11	-1.993	0.943	-0.827
H12	-2.746	-0.634	-0.212

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5440	2.5323	3.6276	2.8328	1.0950	1.0954	1.0963	2.1656	2.1777	3.9549	4.5024
C2	1.5440		1.5123	2.5387	2.2147	2.1851	2.1894	2.1890	1.0985	1.0960	2.8034	3.5262
C3	2.5323	1.5123		1.3448	1.0914	2.8073	3.4832	2.7807	2.1403	2.1473	2.1260	2.1259
C4	3.6276	2.5387	1.3448		2.1042	3.6221	4.5419	4.0242	3.2134	2.6612	1.0877	1.0861
H5	2.8328	2.2147	1.0914	2.1042		3.1795	3.8385	2.6395	2.5766	3.0998	3.0840	2.4452
H6	1.0950	2.1851	2.8073	3.6221	3.1795		1.7760	1.7720	3.0795	2.5265	3.8648	4.4297
H7	1.0954	2.1894	3.4832	4.5419	3.8385	1.7760		1.7730	2.4952	2.5270	4.7134	5.4873
H8	1.0963	2.1890	2.7807	4.0242	2.6395	1.7720	1.7730		2.5304	3.0908	4.5885	4.7310
H9	2.1656	1.0985	2.1403	3.2134	2.5766	3.0795	2.4952	2.5304		1.7641	3.5148	4.1283
H10	2.1777	1.0960	2.1473	2.6612	3.0998	2.5265	2.5270	3.0908	1.7641		2.4731	3.7442
H11	3.9549	2.8034	2.1260	1.0877	3.0840	3.8648	4.7134	4.5885	3.5148	2.4731		1.8524
H12	4.5024	3.5262	2.1259	1.0861	2.4452	4.4297	5.4873	4.7310	4.1283	3.7442	1.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.896	C1	C2	H9	108.907
C1	C2	H10	109.998	C2	C1	H6	110.637
C2	C1	H7	110.954	C2	C1	H8	110.870
C2	C3	C4	125.285	C2	C3	H5	115.608
C3	C2	H9	109.103	C3	C2	H10	109.802
C3	C4	H11	121.494	C3	C4	H12	121.615
C4	C3	H5	119.103	H6	C1	H7	108.349
H6	C1	H8	107.926	H7	C1	H8	107.991
H9	C2	H10	107.003	H11	C4	H12	116.892

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

using model chemistry: wB97X-D/SDD

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	-0.625
2	C	-0.403
3	C	-0.026
4	C	-0.560
5	H	0.201
6	H	0.210
7	H	0.205
8	H	0.196
9	H	0.194
10	H	0.194
11	H	0.207
12	H	0.207

	x	y	z	Total
	0.446	0.023	0.101	0.458
CHELPG
AIM
ESP

	x	y	z
x	8.105	-0.171	1.024
y	-0.171	5.344	-0.531
z	1.024	-0.531	5.025

<r²>	103.719
(<r²>)^1/2	10.184

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

using model chemistry: wB97X-D/SDD

States and conformations

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